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Amygdalin

AlkaPlorer ID: AK003504

Synonym: None

IUPAC Name: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

Structure

SMILES: N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1

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InChI: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

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InChIKey: XUCIJNAGGSZNQT-JHSLDZJXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Monomorium floricola Monomorium Formicidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota
Peniophora polygonia Peniophora Peniophoraceae Russulales Agaricomycetes Basidiomycota Fungi Eukaryota
Leucopaxillus giganteus Leucopaxillus Tricholomataceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Coelogorgia palmosa Coelogorgia Coelogorgiidae Malacalcyonacea Anthozoa Cnidaria Metazoa Eukaryota
Canarium strictum Canarium Burseraceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Uncaria cordata Uncaria Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Samadera bidwillii Samadera Simaroubaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phalaenopsis aphrodite Phalaenopsis Orchidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Viburnum chingii Viburnum Adoxaceae Dipsacales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dipteronia dyeriana Dipteronia Sapindaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Woodfordia fruticosa Woodfordia Lythraceae Myrtales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Salvia cavaleriei Salvia Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cydonia oblonga Cydonia Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus japonica Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus domestica Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Garcinia macrophylla Garcinia Clusiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Psychotria bahiensis Psychotria Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Gymnanthemum amygdalinum Gymnanthemum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sanguinaria canadensis Sanguinaria Papaveraceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Veratrum stenophyllum Veratrum Melanthiaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Erinaceus europaeus Erinaceus Erinaceidae Eulipotyphla Mammalia Chordata Metazoa Eukaryota
Rumex dentatus Rumex Polygonaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus serotina Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Talaromyces coalescens Talaromyces Trichocomaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota
Xestospongia testudinaria Xestospongia Petrosiidae Haplosclerida Demospongiae Porifera Metazoa Eukaryota
Psiadia punctulata Psiadia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rhodomicrobium vannielii Rhodomicrobium Hyphomicrobiaceae Hyphomicrobiales Alphaproteobacteria Pseudomonadota None Bacteria
Prunus mandshurica Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Astragalus pterocarpus Astragalus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Actinidia kolomikta Actinidia Actinidiaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rusavskia elegans Rusavskia Teloschistaceae Teloschistales Lecanoromycetes Ascomycota Fungi Eukaryota
Gentiana cruciata Gentiana Gentianaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus persica Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus pedunculata Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prosopis ruscifolia Prosopis Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Coreopsis grandiflora Coreopsis Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brevibacillus laterosporus Brevibacillus Paenibacillaceae Bacillales Bacilli Bacillota None Bacteria
Guatteria pogonopus Guatteria Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Podocarpus salignus Podocarpus Podocarpaceae Araucariales Pinopsida Streptophyta Viridiplantae Eukaryota
Gouania microcarpa Gouania Rhamnaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Peucedanum palustre Peucedanum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Garcinia cowa Garcinia Clusiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Eupomatia laurina Eupomatia Eupomatiaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Usnea florida Usnea Parmeliaceae Lecanorales Lecanoromycetes Ascomycota Fungi Eukaryota
Murraya kwangsiensis Murraya Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sideritis syriaca Sideritis Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus humilis Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sphaeranthus africanus Sphaeranthus Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus armeniaca Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aconitum vilmorinianum Aconitum Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Vitex glabrata Vitex Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brachyspira hyodysenteriae Brachyspira Brachyspiraceae Brachyspirales Spirochaetia Spirochaetota None Bacteria
Streptomyces lavendulae Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Maytenus serrata Maytenus Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ophioparma ventosa Ophioparma Ophioparmaceae Umbilicariales Lecanoromycetes Ascomycota Fungi Eukaryota
Prunus dulcis Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus davidiana Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus sibirica Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dodonaea polyandra Dodonaea Sapindaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hymenophyllum recurvum Hymenophyllum Hymenophyllaceae Hymenophyllales Polypodiopsida Streptophyta Viridiplantae Eukaryota
Bryobium hyacinthoides Bryobium Orchidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Didemnum candidum Didemnum Didemnidae Aplousobranchia Ascidiacea Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 457.4320000000001

TPSA？: 202.32

MolLogP？: -3.108019999999997

Number of H-Donors: 7

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Cavia porcellus Leukotriene C4 synthase IC50 nan None None
Cavia porcellus Leukotriene C4 synthase Ki nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor IC50 nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki nan None None
Electrophorus electricus Acetylcholinesterase Inhibition 0.78 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 5.7 % 10.1016/j.bmc.2012.09.040
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Alpha-1d adrenergic receptor IC50 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None None
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2c adrenergic receptor Ki nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor IC50 nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor Ki nan None None
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Chromobox protein homolog 1 Potency 100000.0 nM None
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Estrogen receptor alpha IC50 nan None None
Homo sapiens Estrogen receptor alpha Ki nan None None
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histone deacetylase 6 Inhibition -22.64 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -4.13 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens Activity nan None None
Homo sapiens Homo sapiens EC50 nan None None
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None None
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Phosphodiesterase 5A IC50 nan None None
Homo sapiens Phosphodiesterase 5A Ki nan None None
Homo sapiens Platelet activating factor receptor IC50 nan None None
Homo sapiens Platelet activating factor receptor Ki nan None None
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 118.13 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 103.64 % 10.1124/mol.112.084152
Homo sapiens Taste receptor type 2 member 16 Activity 2.3 mM None
Homo sapiens Taste receptor type 2 member 16 EC50 20000000.0 nM None
Homo sapiens T-cell surface antigen CD4 Chemotactic index 0.63 None 10.1016/j.bmcl.2004.12.071
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Tyrosine-protein kinase FYN IC50 nan None None
Homo sapiens Tyrosine-protein kinase FYN Ki nan None None
Homo sapiens Tyrosine-protein kinase LCK IC50 nan None None
Homo sapiens Tyrosine-protein kinase LCK Ki nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Mus musculus Monoamine oxidase A Activity nan None 10.1021/jm800656v
Mus musculus Monoamine oxidase B Activity nan None 10.1021/jm800656v
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki nan None None
Rattus norvegicus Sucrase-isomaltase Inhibition 50.44 % 10.1016/j.bmcl.2016.07.044
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -3.957 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 29.86 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -4.61 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.12 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.09 % 10.6019/CHEMBL4495565
None ADMET log10(%HIA +10) 1.176 None 10.1016/j.ejmech.2010.11.005
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (acute) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 nan None None
None Unchecked Ki nan None None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015747 N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 RXN-18094
AKRT015748 N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 MNXR173324
AKRT015749 N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 MNXR192117
AKRT015761 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#CC(O)c1ccccc1 enzymemap_58936
AKRT015762 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#CC(O)c1ccccc1.OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O None
AKRT015763 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O)c1ccccc1 RXN-13610
AKRT015764 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 AMYGDALIN-BETA-GLUCOSIDASE-RXN
AKRT015765 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O None
AKRT015766 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O None
AKRT015767 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 enzymemap_45417
AKRT015768 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O AMYGDALIN-BETA-GLUCOSIDASE-RXN
AKRT015769 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O enzymemap_60862
AKRT015770 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O RXN-13610
AKRT015771 N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O enzymemap_58936