Molecule

Folic Acid

AlkaPlorer ID: AK009224

Synonym: None

IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Structure

SMILES: N=C1N=C(O)C2=NC(CNC3=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C3)=CN=C2N1

InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N

Reference

A community-driven global reconstruction of human metabolism

PubChem CID: 135398658

CAS: 32108-06-8

LOTUS: LTS0212965

NPASS: NPC147983

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Prunus armeniaca	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Punica granatum	Punica	Lythraceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bos taurus	Bos	Bovidae	Artiodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Anoplopoma fimbria	Anoplopoma	Anoplopomatidae	Perciformes	Actinopteri	Chordata	Metazoa	Eukaryota
Ananas comosus	Ananas	Bromeliaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sinapis alba	Sinapis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Diospyros kaki	Diospyros	Ebenaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rubus idaeus	Rubus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Benincasa hispida	Benincasa	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Triticum aestivum	Triticum	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vaccinium vitis-idaea	Vaccinium	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lepidium sativum	Lepidium	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chenopodium quinoa	Chenopodium	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Melanogrammus aeglefinus	Melanogrammus	Gadidae	Gadiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Cystophora scalaris	Cystophora	Sargassaceae	Fucales	Phaeophyceae	None	None	Eukaryota
Glycine tomentella	Glycine	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Annona muricata	Annona	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Trigonella grandiflora	Trigonella	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Artocarpus heterophyllus	Artocarpus	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Durio zibethinus	Durio	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus avium	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Averrhoa carambola	Averrhoa	Oxalidaceae	Oxalidales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cantharellus cibarius	Cantharellus	Cantharellaceae	Cantharellales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Ribes uva-crispa	Ribes	Grossulariaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Xiphias gladius	Xiphias	Xiphiidae	Istiophoriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Eragrostis tef	Eragrostis	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nephrops norvegicus	Nephrops	Nephropidae	Decapoda	Malacostraca	Arthropoda	Metazoa	Eukaryota
Ipomoea batatas	Ipomoea	Convolvulaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lactuca sativa	Lactuca	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Octopus vulgaris	Octopus	Octopodidae	Octopoda	Cephalopoda	Mollusca	Metazoa	Eukaryota
Citrus reticulata	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hippophae rhamnoides	Hippophae	Elaeagnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dacrydium cupressinum	Dacrydium	Podocarpaceae	Araucariales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Garcinia mangostana	Garcinia	Clusiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nuphar lutea	Nuphar	Nymphaeaceae	Nymphaeales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sagittaria latifolia	Sagittaria	Alismataceae	Alismatales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ictalurus punctatus	Ictalurus	Ictaluridae	Siluriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Secale cereale	Secale	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rubus spectabilis	Rubus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Borago officinalis	Borago	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Musa x paradisiaca	Musa	Musaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Salvia hispanica	Salvia	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Forsteronia refracta	Forsteronia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Castanopsis sclerophylla	Castanopsis	Fagaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pyrus communis	Pyrus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Daucus carota	Daucus	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Narcissus concolor	Narcissus	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Allium schoenoprasum	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Angelica gigas	Angelica	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Apium graveolens	Apium	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Glycine max	Glycine	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stenodus leucichthys	Stenodus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Carum carvi	Carum	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sus scrofa	Sus	Suidae	Artiodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Belone belone	Belone	Belonidae	Beloniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Coriandrum sativum	Coriandrum	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Juglans nigra	Juglans	Juglandaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Agaricus bisporus	Agaricus	Agaricaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Eragrostis viscosa	Eragrostis	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Carthamus tinctorius	Carthamus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Kaempferia marginata	Kaempferia	Zingiberaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chanos chanos	Chanos	Chanidae	Gonorynchiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Oncorhynchus mykiss	Oncorhynchus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Ribes rubrum	Ribes	Grossulariaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cucurbita moschata	Cucurbita	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ipomoea aquatica	Ipomoea	Convolvulaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Carica papaya	Carica	Caricaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Archosargus probatocephalus	Archosargus	Sparidae	Spariformes	Actinopteri	Chordata	Metazoa	Eukaryota
Angelica sinensis	Angelica	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thymus vulgaris	Thymus	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Annona cherimola	Annona	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Avena sativa	Avena	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Maranta arundinacea	Maranta	Marantaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rumex acetosa	Rumex	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rubrivivax gelatinosus	Rubrivivax	Sphaerotilaceae	Burkholderiales	Betaproteobacteria	Pseudomonadota	None	Bacteria
Nephelium lappaceum	Nephelium	Sapindaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Scophthalmus maximus	Scophthalmus	Scophthalmidae	Pleuronectiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Cicer arietinum	Cicer	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dioscorea pentaphylla	Dioscorea	Dioscoreaceae	Dioscoreales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Helianthus tuberosus	Helianthus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vitis rotundifolia	Vitis	Vitaceae	Vitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chenopodium album	Chenopodium	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oncorhynchus gorbuscha	Oncorhynchus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Heliotropium floridum	Heliotropium	Heliotropiaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pachyrhizus erosus	Pachyrhizus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Triticum spelta	Triticum	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Moringa oleifera	Moringa	Moringaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Molva molva	Molva	Lotidae	Gadiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Brosimum alicastrum	Brosimum	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lopholatilus chamaeleonticeps	Lopholatilus	Malacanthidae	None	Actinopteri	Chordata	Metazoa	Eukaryota
Heterotheca grandiflora	Heterotheca	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thunnus alalunga	Thunnus	Scombridae	Scombriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Salvia dorrii	Salvia	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cucumis melo	Cucumis	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Trigonella foenum-graecum	Trigonella	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Limanda limanda	Limanda	Pleuronectidae	Pleuronectiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Coffea canephora	Coffea	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pouteria sapota	Pouteria	Sapotaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ribes nigrum	Ribes	Grossulariaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Piper nigrum	Piper	Piperaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Panicum miliaceum	Panicum	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Fagopyrum esculentum	Fagopyrum	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lablab purpureus	Lablab	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nicotiana undulata	Nicotiana	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cichorium endivia	Cichorium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Artocarpus altilis	Artocarpus	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Allium ascalonicum	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crocus sativus	Crocus	Iridaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Manilkara zapota	Manilkara	Sapotaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sesamum indicum	Sesamum	Pedaliaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oryza sativa	Oryza	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lupinus albus	Lupinus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pomatomus saltatrix	Pomatomus	Pomatomidae	Scombriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Eruca vesicaria	Eruca	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rheum rhabarbarum	Rheum	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Momordica charantia	Momordica	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anarhichas lupus	Anarhichas	Anarhichadidae	Perciformes	Actinopteri	Chordata	Metazoa	Eukaryota
Capra aegagrus	Capra	Bovidae	Artiodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Cucumis sativus	Cucumis	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Valerianella locusta	Valerianella	Caprifoliaceae	Dipsacales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anthriscus cerefolium	Anthriscus	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Leiostomus xanthurus	Leiostomus	Sciaenidae	None	Actinopteri	Chordata	Metazoa	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Pimpinella anisum	Pimpinella	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vaccinium corymbosum	Vaccinium	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Taraxacum officinale	Taraxacum	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Syzygium cumini	Syzygium	Myrtaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Allium sativum	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Capsicum annuum	Capsicum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus virginiana	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vitis vinifera	Vitis	Vitaceae	Vitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cuminum cyminum	Cuminum	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Solanum quitoense	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Perideridia oregana	Perideridia	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Musa acuminata	Musa	Musaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Curcuma longa	Curcuma	Zingiberaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aspergillus unguis	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Ophiolepis superba	Ophiolepis	Ophiolepididae	Amphilepidida	Ophiuroidea	Echinodermata	Metazoa	Eukaryota
Salmo salar	Salmo	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Tripolium pannonicum	Tripolium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Byrsonima crassifolia	Byrsonima	Malpighiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pleurotus ostreatus	Pleurotus	Pleurotaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Trichilia rubescens	Trichilia	Meliaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oncorhynchus tshawytscha	Oncorhynchus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Stenotomus chrysops	Stenotomus	Sparidae	Spariformes	Actinopteri	Chordata	Metazoa	Eukaryota
Cymbopogon citratus	Cymbopogon	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lagenaria siceraria	Lagenaria	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cordylanthus kingii	Cordylanthus	Orobanchaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Portulaca oleracea	Portulaca	Portulacaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Citrus sinensis	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sesbania bispinosa	Sesbania	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Allium fistulosum	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus dulcis	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thunnus thynnus	Thunnus	Scombridae	Scombriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Coffea arabica	Coffea	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ficus carica	Ficus	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Fridericia chica	Fridericia	Bignoniaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Luffa aegyptiaca	Luffa	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Peprilus triacanthus	Peprilus	Stromateidae	Scombriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Asparagus officinalis	Asparagus	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ginkgo biloba	Ginkgo	Ginkgoaceae	Ginkgoales	Ginkgoopsida	Streptophyta	Viridiplantae	Eukaryota
Tamarindus indica	Tamarindus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phaseolus lunatus	Phaseolus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Colocasia esculenta	Colocasia	Araceae	Alismatales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Xanthosoma sagittifolium	Xanthosoma	Araceae	Alismatales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vaccinium myrtillus	Vaccinium	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phoenix dactylifera	Phoenix	Arecaceae	Arecales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Angelica acutiloba	Angelica	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Psidium guajava	Psidium	Myrtaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Papaver somniferum	Papaver	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oncorhynchus nerka	Oncorhynchus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Pisum sativum	Pisum	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Actinidia chinensis	Actinidia	Actinidiaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Typha angustifolia	Typha	Typhaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Spinacia oleracea	Spinacia	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Armoracia rusticana	Armoracia	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Annona squamosa	Annona	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tragopogon porrifolius	Tragopogon	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mentha x piperita	Mentha	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus cerasus	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Passiflora incarnata	Passiflora	Passifloraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica napus	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dysphania ambrosioides	Dysphania	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lens culinaris	Lens	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cocos nucifera	Cocos	Arecaceae	Arecales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Canarium ovatum	Canarium	Burseraceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Morus nigra	Morus	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hypoxylon rubiginosum	Hypoxylon	Hypoxylaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Carya illinoinensis	Carya	Juglandaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mentha spicata	Mentha	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cucurbita pepo	Cucurbita	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Petroselinum crispum	Petroselinum	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hovenia acerba	Hovenia	Rhamnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Zingiber officinale	Zingiber	Zingiberaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Litchi chinensis	Litchi	Sapindaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mangifera indica	Mangifera	Anacardiaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pistacia vera	Pistacia	Anacardiaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thunnus albacares	Thunnus	Scombridae	Scombriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Allium ampeloprasum	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phaseolus vulgaris	Phaseolus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cydonia oblonga	Cydonia	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus domestica	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crinipellis scabella	Crinipellis	Marasmiaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Origanum majorana	Origanum	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sorghum bicolor	Sorghum	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chondrus crispus	Chondrus	Gigartinaceae	Gigartinales	Florideophyceae	Rhodophyta	None	Eukaryota
Kaunia saltensis	Kaunia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica oleracea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Acca sellowiana	Acca	Myrtaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Manihot esculenta	Manihot	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Uvaria calamistrata	Uvaria	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Salvia officinalis	Salvia	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Malpighia emarginata	Malpighia	Malpighiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Undaria pinnatifida	Undaria	Alariaceae	Laminariales	Phaeophyceae	None	None	Eukaryota
Gymnocarpium robertianum	Gymnocarpium	Cystopteridaceae	Polypodiales	Polypodiopsida	Streptophyta	Viridiplantae	Eukaryota
Salvelinus namaycush	Salvelinus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Chelonia mydas	Chelonia	Cheloniidae	Testudines	None	Chordata	Metazoa	Eukaryota
Brosme brosme	Brosme	Lotidae	Gadiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Prunus persica	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vaccinium ovalifolium	Vaccinium	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Reinhardtius hippoglossoides	Reinhardtius	Pleuronectidae	Pleuronectiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Coregonus artedi	Coregonus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Cyprinus carpio	Cyprinus	Cyprinidae	Cypriniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Aconitum nevadense	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oncorhynchus keta	Oncorhynchus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Juglans cinerea	Juglans	Juglandaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pterocladiella tenuis	Pterocladiella	Pterocladiaceae	Gelidiales	Florideophyceae	Rhodophyta	None	Eukaryota
Vigna radiata	Vigna	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Linum usitatissimum	Linum	Linaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Basella alba	Basella	Basellaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Juglans regia	Juglans	Juglandaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phyllostachys edulis	Phyllostachys	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Raphanus sativus	Raphanus	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Medicago sativa	Medicago	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Saccharina japonica	Saccharina	Laminariaceae	Laminariales	Phaeophyceae	None	None	Eukaryota
Camellia sinensis	Camellia	Theaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Citrus x paradisi	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces parvisporogenes	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Auricularia polytricha	Auricularia	Auriculariaceae	Auriculariales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Lentinula edodes	Lentinula	Omphalotaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Solanum tuberosum	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Capparis spinosa	Capparis	Capparaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Corchorus olitorius	Corchorus	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pastinaca sativa	Pastinaca	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hordeum vulgare	Hordeum	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Origanum vulgare	Origanum	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ruta pinnata	Ruta	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Laurus nobilis	Laurus	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cucumis metuliferus	Cucumis	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vaccinium macrocarpon	Vaccinium	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Artemisia cina	Artemisia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Erignathus barbatus	Erignathus	Phocidae	Carnivora	Mammalia	Chordata	Metazoa	Eukaryota
Haematococcus lacustris	Haematococcus	Haematococcaceae	Chlamydomonadales	Chlorophyceae	Chlorophyta	Viridiplantae	Eukaryota
Cichorium intybus	Cichorium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Theobroma cacao	Theobroma	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vigna aconitifolia	Vigna	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Petasites japonicus	Petasites	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Auricularia auricula-judae	Auricularia	Auriculariaceae	Auriculariales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Hippoglossus hippoglossus	Hippoglossus	Pleuronectidae	Pleuronectiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Lepus timidus	Lepus	Leporidae	Lagomorpha	Mammalia	Chordata	Metazoa	Eukaryota
Brassica rapa	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rubus ursinus	Rubus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anacardium occidentale	Anacardium	Anacardiaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Flammulina velutipes	Flammulina	Physalacriaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Cajanus cajan	Cajanus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Psophocarpus tetragonolobus	Psophocarpus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vicia faba	Vicia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Abelmoschus esculentus	Abelmoschus	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stevia polycephala	Stevia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oncorhynchus kisutch	Oncorhynchus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Beta vulgaris	Beta	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Malus pumila	Malus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Actinidia deliciosa	Actinidia	Actinidiaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cucurbita maxima	Cucurbita	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Physalis philadelphica	Physalis	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Arctium lappa	Arctium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Conocephalum japonicum	Conocephalum	Conocephalaceae	Marchantiales	Marchantiopsida	Streptophyta	Viridiplantae	Eukaryota
Crassostrea virginica	Crassostrea	Ostreidae	Ostreida	Bivalvia	Mollusca	Metazoa	Eukaryota
Squalus acanthias	Squalus	Squalidae	Squaliformes	Chondrichthyes	Chordata	Metazoa	Eukaryota
Ophiodon elongatus	Ophiodon	Hexagrammidae	Perciformes	Actinopteri	Chordata	Metazoa	Eukaryota
Persea americana	Persea	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vigna unguiculata	Vigna	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Zea mays	Zea	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Helianthus annuus	Helianthus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ocimum basilicum	Ocimum	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Eriobotrya japonica	Eriobotrya	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Grifola frondosa	Grifola	Grifolaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Phytolacca americana	Phytolacca	Phytolaccaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ceratonia siliqua	Ceratonia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Senecio paludaffinis	Senecio	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Artemisia dracunculus	Artemisia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pyrus pyrifolia	Pyrus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pediomelum esculentum	Pediomelum	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lota lota	Lota	Lotidae	Gadiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Cynara cardunculus	Cynara	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Passiflora edulis	Passiflora	Passifloraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lophius piscatorius	Lophius	Lophiidae	Lophiiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Microstomus kitt	Microstomus	Pleuronectidae	Pleuronectiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Aaptos aaptos	Aaptos	Suberitidae	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota
Arachis hypogaea	Arachis	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vigna angularis	Vigna	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mammea americana	Mammea	Calophyllaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pimenta dioica	Pimenta	Myrtaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Corylus avellana	Corylus	Betulaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Myristica fragrans	Myristica	Myristicaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica juncea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alstonia muelleriana	Alstonia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Papilio phorcas	Papilio	Papilionidae	Lepidoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Nauclea officinalis	Nauclea	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anethum graveolens	Anethum	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Citrullus lanatus	Citrullus	Cucurbitaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vigna mungo	Vigna	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nelumbo nucifera	Nelumbo	Nelumbonaceae	Proteales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Solanum melongena	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Katsuwonus pelamis	Katsuwonus	Scombridae	Scombriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Bertholletia excelsa	Bertholletia	Lecythidaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Syzygium aromaticum	Syzygium	Myrtaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Coryphaena hippurus	Coryphaena	Coryphaenidae	Carangiformes	Actinopteri	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 441.40400000000017

TPSA？: 214.26999999999995

MolLogP？: 0.1978699999999995

Number of H-Donors: 7

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	30.13	%	10.6019/CHEMBL4513141
Candida albicans	Candida albicans	Inhibition	1.12	%	10.6019/CHEMBL4513141
Cenchrus americanus	Cenchrus americanus	Activity	42.0	%	10.1016/j.cropro.2007.02.012
Cenchrus americanus	Cenchrus americanus	Activity	90.0	%	10.1016/j.cropro.2007.02.012
Cenchrus americanus	Cenchrus americanus	Activity	nan	None	10.1016/j.cropro.2007.02.012
Cryptococcus neoformans	Cryptococcus neoformans	Inhibition	-7.28	%	10.6019/CHEMBL4513141
Enterococcus faecalis	Enterococcus faecalis	Activity	nan	None	10.1021/jm00213a023
Equus caballus	Ferritin light chain	Potency	12589.3	nM	None
Escherichia coli	Dihydrofolate reductase	Kd	810.0	nM	10.1021/jm00396a019
Escherichia coli	Dihydrofolate reductase	Kd	4400.0	nM	10.1021/jm00396a019
Escherichia coli	Dihydrofolate reductase	Kd	4800.0	nM	10.1021/jm00396a019
Escherichia coli	Escherichia coli	Inhibition	-0.13	%	10.6019/CHEMBL4513141
Escherichia coli (strain K12)	Bifunctional protein FolC	Inhibition	nan	%	10.1038/nchembio.108
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Potency	39810.7	nM	None
Homo sapiens	15-hydroxyprostaglandin dehydrogenase [NAD+]	Potency	35481.3	nM	None
Homo sapiens	Adenosine A1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A2a receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	15848.9	nM	None
Homo sapiens	Aldose reductase	IC50	52500.0	nM	10.1016/j.bmcl.2016.09.033
Homo sapiens	Alpha-1a adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2a adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2b adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2c adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-galactosidase A	Potency	22387.2	nM	None
Homo sapiens	Alpha-synuclein	Potency	3981.1	nM	None
Homo sapiens	ATP-binding cassette sub-family C member 11	Activity	nan	None	10.1124/mol.104.007138
Homo sapiens	ATP-binding cassette sub-family G member 2	Activity	nan	None	None
Homo sapiens	Beta-1 adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Beta-2 adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Beta-glucocerebrosidase	Potency	22387.2	nM	None
Homo sapiens	Bile salt export pump	AC50	300000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Bile salt export pump	IC50	1000000.0	nM	10.1002/hep.27206
Homo sapiens	Bile salt export pump	IC50	1000000.0	nM	10.1124/dmd.112.047068
Homo sapiens	Cannabinoid CB1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	CCRF-CEM	Ki	8950.0	nM	10.1021/jm00040a008
Homo sapiens	CCRF-CEM	Ki	167000.0	nM	10.1021/jm00040a008
Homo sapiens	Cholecystokinin A receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cyclooxygenase-2	AC50	16000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cytochrome P450 1A2	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	FC	0.6	None	10.1016/j.bmcl.2016.06.088
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	FC	0.6	None	10.1016/j.bmcl.2016.06.088
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	FC	0.6	None	10.1016/j.bmcl.2016.06.088
Homo sapiens	Delta opioid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dihydrofolate reductase	Activity	nan	None	10.1021/acs.jmedchem.8b01711
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	35481.3	nM	None
Homo sapiens	DNA polymerase beta	Potency	100000.0	nM	None
Homo sapiens	Dopamine D1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D2 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Potency	12589.3	nM	None
Homo sapiens	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Potency	25118.9	nM	None
Homo sapiens	Endothelin receptor ET-A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Equilibrative nucleoside transporter 1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Estrogen receptor alpha	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Folate receptor alpha	Inhibition	nan	%	10.1021/jm401139z
Homo sapiens	Folate receptor alpha	Inhibition	nan	%	10.1021/jm501113m
Homo sapiens	Folate receptor beta	Inhibition	nan	%	10.1021/jm401139z
Homo sapiens	Folate receptor beta	Inhibition	nan	%	10.1021/jm501113m
Homo sapiens	Folylpoly-gamma-glutamate synthetase	Km	104600.0	nM	10.1021/jm00113a011
Homo sapiens	Folylpoly-gamma-glutamate synthetase	Vmax	80.0	%	10.1021/jm00113a011
Homo sapiens	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Ghrelin receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Glucagon-like peptide 1 receptor	Potency	7079.5	nM	None
Homo sapiens	Glucocorticoid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	HERG	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histone deacetylase 6	Inhibition	-37.85	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-1.03	%	10.6019/CHEMBL4808148
Homo sapiens	Homo sapiens	Activity	nan	None	10.1002/hep.27206
Homo sapiens	Homo sapiens	Cmax	135.0	nM	10.1002/hep.27206
Homo sapiens	Homo sapiens	DILI_Concern	nan	None	10.1016/j.drudis.2016.02.015
Homo sapiens	Homo sapiens	DILI_severity_class	0.0	None	10.1016/j.drudis.2016.02.015
Homo sapiens	IGROV-1	Activity	nan	None	10.1016/j.bmcl.2019.05.047
Homo sapiens	KB	Activity	nan	None	10.1016/j.bmcl.2019.05.047
Homo sapiens	KB	Concentration	50.0	uM	10.1021/jm040187v
Homo sapiens	KB	IC50	500.0	nM	10.1021/jm4009168
Homo sapiens	Lysine-specific demethylase 4D-like	Potency	10000.0	nM	None
Homo sapiens	Lysine-specific demethylase 4D-like	Potency	25118.9	nM	None
Homo sapiens	Lysosomal alpha-glucosidase	Potency	50118.7	nM	None
Homo sapiens	MCF7	Activity	nan	None	10.1016/j.bmcl.2019.05.047
Homo sapiens	Melanocortin receptor 3	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	39810.7	nM	None
Homo sapiens	MOLT-4	IC50	100000.0	nM	10.1021/jm00113a011
Homo sapiens	Monoamine oxidase A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Motilin receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Multidrug resistance associated protein	Km	1960000.0	nM	None
Homo sapiens	Multidrug resistance-associated protein 4	Activity	45.0	%	None
Homo sapiens	Multidrug resistance-associated protein 4	Activity	63.0	%	10.1053/jhep.2003.50331
Homo sapiens	Multidrug resistance-associated protein 4	Km	170000.0	nM	None
Homo sapiens	Mu opioid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M3	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Neuronal acetylcholine receptor protein alpha-4 subunit	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Norepinephrine transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	11582.1	nM	None
Homo sapiens	Peroxisome proliferator-activated receptor gamma	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 3A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 4D	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Pregnane X receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Progesterone receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serine hydroxymethyltransferase, mitochondrial	Inhibition	53.6	%	None
Homo sapiens	Serotonin 1a (5-HT1a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2a (5-HT2a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2b (5-HT2b) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2c (5-HT2c) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 3a (5-HT3a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Solute carrier family 22 member 1	Inhibition	33.0	%	10.1021/jm8003152
Homo sapiens	Solute carrier organic anion transporter family member 1B1	Inhibition	98.4	%	10.1124/mol.112.084152
Homo sapiens	Solute carrier organic anion transporter family member 1B3	Inhibition	109.71	%	10.1124/mol.112.084152
Homo sapiens	Sphingomyelin phosphodiesterase	Potency	25118.9	nM	None
Homo sapiens	Thymidylate synthase	IC50	290000.0	nM	10.1021/jm00387a016
Homo sapiens	Thymidylate synthase	Ki	40000.0	nM	10.1021/jm00387a016
Homo sapiens	Thyroid stimulating hormone receptor	Potency	7943.3	nM	None
Homo sapiens	Type-1 angiotensin II receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	39810.7	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	39810.7	nM	None
Homo sapiens	Vasopressin V1a receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	12.05	%	10.6019/CHEMBL4513141
Mus musculus	Folylpoly-gamma-glutamate synthetase	k	1.0	None	10.1021/jm00127a019
Mus musculus	Folylpoly-gamma-glutamate synthetase	Km	234000000000.0	nM	10.1021/jm00145a012
Mus musculus	Folylpoly-gamma-glutamate synthetase	Km app	1.0	rel	10.1021/jm00145a012
Mus musculus	Folylpoly-gamma-glutamate synthetase	Km app	140.0	None	10.1021/jm00127a019
Mus musculus	Folylpoly-gamma-glutamate synthetase	Relative Vmax	1.0	None	10.1021/jm00145a012
Mus musculus	Folylpoly-gamma-glutamate synthetase	Vmax	1.0	None	10.1021/jm00127a019
Mus musculus	L1210	IC50	10000000.0	nM	10.1021/jm00085a010
Mus musculus	L1210	Inhibition	33.6	%	10.1021/jm00085a010
Mus musculus	L1210	Inhibition	nan	%	10.1021/jm00085a010
Mus musculus	L1210	Tritium release	19.1	%	10.1021/jm00085a010
Mus musculus	L1210	Tritium release	20.6	%	10.1021/jm00085a010
Mus musculus	L1210	Tritium release	21.8	%	10.1021/jm00085a010
Mus musculus	L1210	Tritium release	24.1	%	10.1021/jm00085a010
Mus musculus	Solute carrier family 22 member 6	Activity	nan	None	10.1074/jbc.274.3.1519
Mus musculus	Thymidylate synthase	IC50	180000.0	nM	10.1021/jm00157a600
Mus musculus	Thymidylate synthase	IC50	1000000.0	nM	10.1021/jm00157a600
Plasmodium falciparum	Plasmodium falciparum	Potency	293.6	nM	None
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	13.94	%	10.6019/CHEMBL4513141
Rattus norvegicus	Androgen Receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Cyclooxygenase-1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	GABA receptor alpha-1 subunit	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Liver	IC50	nan	None	10.1002/hep.27206
Rattus norvegicus	Solute carrier family 22 member 6	Activity	nan	None	10.1016/s0014-5793(98)01328-3
Rattus norvegicus	Solute carrier organic anion transporter family member 1A3	Activity	nan	None	10.1074/jbc.271.34.20719
Rattus norvegicus	Solute carrier organic anion transporter family member 1A3	Activity	nan	None	None
Rattus norvegicus	Solute carrier organic anion transporter family member 1A3	Ki	14100.0	nM	None
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	20.75	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Hit score	0.1591	None	10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.07	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	2.02	%	10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition index	0.02238	None	10.1101/2020.04.03.023846
Staphylococcus aureus	Staphylococcus aureus	Inhibition	10.57	%	10.6019/CHEMBL4513141
Sus scrofa	Sus scrofa	Km	7700.0	nM	10.1021/jm00127a026
Sus scrofa	Sus scrofa	Km	93000.0	nM	10.1021/jm00127a026
Sus scrofa	Sus scrofa	Vmax	61.0	None	10.1021/jm00127a026
Sus scrofa	Sus scrofa	Vmax	100.0	None	10.1021/jm00127a026
None	ADMET	Km	140.0	None	10.1021/jm00105a070
None	ADMET	Ratio	1.0	None	10.1021/jm00105a070
None	ADMET	Relative Vmax	1.0	None	10.1021/jm00105a070
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx1000865
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx900326k
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1124/dmd.110.035113
None	Hepatotoxicity	HepSE_bilirubinemia	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cholecystitis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cholelithiasis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cirrhosis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_Combined Scores	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_elevated liver function tests	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatic failure	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatic necrosis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatitis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatomegaly	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_jaundice	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver disease	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver fatty	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver function tests abnormal	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	LTKB_BD DILI severity score	nan	None	10.1016/j.drudis.2011.05.007
None	No relevant target	LogP	-2.81	None	10.1016/j.ejmech.2007.05.007
None	Phospholipidosis	Phospholipidosis	nan	None	10.1080/15376510701857262
None	Unchecked	Ac50	2.239	uM	None
None	Unchecked	Ac50	35.48	uM	None
None	Unchecked	Ac50	44.67	uM	None
None	Unchecked	AC50	2238.7	nM	None
None	Unchecked	AC50	35481.3	nM	None
None	Unchecked	AC50	44668.4	nM	None
None	Unchecked	Activity	95.0	%	10.1016/j.bmcl.2008.10.129
None	Unchecked	Activity	nan	None	10.1016/j.bmcl.2019.05.047
None	Unchecked	Kd	1.0	nM	10.1021/jm040187v
None	Unchecked	Ratio	0.054	None	10.1021/jm00040a008
None	Unchecked	Ratio	0.77	None	10.1021/jm00113a011
None	Unchecked	RBA	1.0	None	10.1016/j.ejmech.2018.12.035

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT016347	N=c1[nH]c(=O)c2nc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	enzymemap_28019
AKRT016353	N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	enzymemap_68326
AKRT016356	N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	enzymemap_67726
AKRT016357	N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1.N[C@@H](CCC(=O)O)C(=O)O	None
AKRT016359	N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	enzymemap_67729
AKRT016360	N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1.N[C@@H](CCC(=O)O)C(=O)O	None
AKRT016362	N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1	enzymemap_67562
AKRT016363	N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1>>N[C@@H](CCC(=O)O)C(=O)O	enzymemap_67562
AKRT019066	N[C@@H](CCC(=O)O)C(=O)O.N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1>>N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)cnc2[nH]1	enzymemap_90413
AKRT019117	N[C@@H](CCC(=O)O)C(=O)O.Nc1nc(O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1>>Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	MNXR151125
AKRT021586	Nc1nc2ncc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	enzymemap_28019
AKRT021595	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	enzymemap_68326
AKRT021597	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>N[C@@H](CCC(=O)O)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	None
AKRT021598	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	enzymemap_67726
AKRT021600	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>N[C@@H](CCC(=O)O)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	None
AKRT021601	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	enzymemap_67729
AKRT021602	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.N[C@@H](CCC(=O)O)C(=O)O>>Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1	enzymemap_90413
AKRT021603	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>NC(CCC(=O)O)C(=O)O	3.4.17.11-RXN
AKRT021604	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>N[C@@H](CCC(=O)O)C(=O)O	enzymemap_67562
AKRT021605	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	RXN-22709
AKRT021606	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	MNXR144498
AKRT021607	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	3.4.17.11-RXN
AKRT021608	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1>>O=C(O)CCC(NC(=O)c1ccc(NCc2cnc3nc(O)nc(O)c3n2)cc1)C(=O)O	MNXR172123