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Roemarine hydrochloride

AlkaPlorer ID: AK008952

Synonym: '(-)-Roemerine', 'SMR000517937', 'Roemerine', "7-Methyl-6,7,7a,8-tetrahydro-5H-benzog1,3dioxolo4',5':4,5benzo1,2,3-dequinoline", '(-)-Remerine', 'MLSMR', '(-)-Aporheine', 'MLS001208416'

IUPAC Name: (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene

Structure

SMILES: CN1CCC2=CC3=C(OCO3)C3=C2[C@H]1CC1=CC=CC=C13

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InChI: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1

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InChIKey: JCTYWRARKVGOBK-CQSZACIVSA-N

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Reference

Alkaloids ofMagnolia kobus

PubChem CID: 119204

CAS: 548-08-3

LOTUS: LTS0244800

NPASS: NPC232924

data_source: manually

Source

Species Genus Family Order Class Phylum Kingdom Domain
Alpinia flabellata Alpinia Zingiberaceae Zingiberales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Maytenus octogona Maytenus Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Karwinskia subcordata Karwinskia Rhamnaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Annona senegalensis Annona Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Benincasa hispida Benincasa Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pedicularis rex Pedicularis Orobanchaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Leibnitzia anandria Leibnitzia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Funneliformis mosseae Funneliformis Glomeraceae Glomerales Glomeromycetes Mucoromycota Fungi Eukaryota
Fouquieria diguetii Fouquieria Fouquieriaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Posidonia oceanica Posidonia Posidoniaceae Alismatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Salvia broussonetii Salvia Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Holarrhena floribunda Holarrhena Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Moesziomyces antarcticus Moesziomyces Ustilaginaceae Ustilaginales Ustilaginomycetes Basidiomycota Fungi Eukaryota
Oxytropis lanata Oxytropis Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sigillina signifera Sigillina Polycitoridae Aplousobranchia Ascidiacea Chordata Metazoa Eukaryota
Heliothis maritima Heliothis Noctuidae Lepidoptera Insecta Arthropoda Metazoa Eukaryota
Russula paludosa Russula Russulaceae Russulales Agaricomycetes Basidiomycota Fungi Eukaryota
Pyrus bourgaeana Pyrus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Doronicum grandiflorum Doronicum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Euphorbia pithyusa Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sandoricum koetjape Sandoricum Meliaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lithocarpus haipinii Lithocarpus Fagaceae Fagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Farfugium japonicum Farfugium Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brickellia dentata Brickellia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Euphorbia characias Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Baccharis truncata Baccharis Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Chuquiraga erinacea Chuquiraga Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Magnolia officinalis Magnolia Magnoliaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Passiflora coccinea Passiflora Passifloraceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Alternaria bataticola Alternaria Pleosporaceae Pleosporales Dothideomycetes Ascomycota Fungi Eukaryota
Bipolaris sacchari Bipolaris Pleosporaceae Pleosporales Dothideomycetes Ascomycota Fungi Eukaryota
Mamestra brassicae Mamestra Noctuidae Lepidoptera Insecta Arthropoda Metazoa Eukaryota
Sargassum fulvellum Sargassum Sargassaceae Fucales Phaeophyceae None None Eukaryota
Centaurea benedicta Centaurea Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Magnolia obovata Magnolia Magnoliaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dictyodendrilla cavernosa Dictyodendrilla Dictyodendrillidae Dendroceratida Demospongiae Porifera Metazoa Eukaryota
Thioalkalivibrio versutus Thioalkalivibrio Ectothiorhodospiraceae Chromatiales Gammaproteobacteria Pseudomonadota None Bacteria
Chloranthus fortunei Chloranthus Chloranthaceae Chloranthales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pterocarpus erinaceus Pterocarpus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Parectatosoma mocquerysi Parectatosoma Anisacanthidae Phasmatodea Insecta Arthropoda Metazoa Eukaryota
Suaeda maritima Suaeda Chenopodiaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Angelica japonica Angelica Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Thelephora aurantiotincta Thelephora Thelephoraceae Thelephorales Agaricomycetes Basidiomycota Fungi Eukaryota
Cuphea hyssopifolia Cuphea Lythraceae Myrtales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pinus edulis Pinus Pinaceae Pinales Pinopsida Streptophyta Viridiplantae Eukaryota
Euphorbia palustris Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Agathosma bisulca Agathosma Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sphaerophysa salsula Sphaerophysa Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phyllobates bicolor Phyllobates Dendrobatidae Anura Amphibia Chordata Metazoa Eukaryota
Ononis viscosa Ononis Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Achyrocline satureioides Achyrocline Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Nelumbo nucifera Nelumbo Nelumbonaceae Proteales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sedum sarmentosum Sedum Crassulaceae Saxifragales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Populus balsamifera Populus Salicaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lathyrus latifolius Lathyrus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pseudocyphellaria coronata Pseudocyphellaria Lobariaceae Peltigerales Lecanoromycetes Ascomycota Fungi Eukaryota
Conus gladiator Conus Conidae Neogastropoda Gastropoda Mollusca Metazoa Eukaryota
Fritillaria hupehensis Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hypogymnia vittata Hypogymnia Parmeliaceae Lecanorales Lecanoromycetes Ascomycota Fungi Eukaryota
Neolitsea dealbata Neolitsea Lauraceae Laurales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 279.339

TPSA？: 21.700000000000003

MolLogP？: 3.167400000000001

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 2233.4 nM None
Homo sapiens A-431 ED50 4.3 ug ml-1 10.1021/np50118a021
Homo sapiens Alpha-1a adrenergic receptor Kb 338.0 nM 10.1039/C7MD00629B
Homo sapiens Alpha-1a adrenergic receptor Ki 251.19 nM 10.1039/C7MD00629B
Homo sapiens Alpha-1a adrenergic receptor pKb 6.38 None 10.1039/C7MD00629B
Homo sapiens Alpha-1b adrenergic receptor Kb 266.0 nM 10.1039/C7MD00629B
Homo sapiens Alpha-1b adrenergic receptor Ki 3162.28 nM 10.1039/C7MD00629B
Homo sapiens Alpha-1b adrenergic receptor pKb 6.57 None 10.1039/C7MD00629B
Homo sapiens Alpha-1d adrenergic receptor Kb 46.0 nM 10.1039/C7MD00629B
Homo sapiens Alpha-1d adrenergic receptor Ki 630.96 nM 10.1039/C7MD00629B
Homo sapiens Alpha-1d adrenergic receptor pKb 7.34 None 10.1039/C7MD00629B
Homo sapiens Col2 ED50 5.8 ug ml-1 10.1021/np50118a021
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 7079.5 nM None
Homo sapiens DNA polymerase kappa Potency 16833.6 nM None
Homo sapiens HT ED50 6.4 ug ml-1 10.1021/np50118a021
Homo sapiens LNCaP ED50 10.7 ug ml-1 10.1021/np50118a021
Homo sapiens Lu1 ED50 6.6 ug ml-1 10.1021/np50118a021
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 14125.4 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Kb 10.8 nM 10.1039/C7MD00629B
Homo sapiens Serotonin 2a (5-HT2a) receptor pKb 7.88 None 10.1039/C7MD00629B
Homo sapiens Serotonin 2b (5-HT2b) receptor Kb 84.0 nM 10.1039/C7MD00629B
Homo sapiens Serotonin 2b (5-HT2b) receptor pKb 7.08 None 10.1039/C7MD00629B
Homo sapiens Serotonin 2c (5-HT2c) receptor Kb 15.1 nM 10.1039/C7MD00629B
Homo sapiens Serotonin 2c (5-HT2c) receptor pKb 7.82 None 10.1039/C7MD00629B
Homo sapiens Serotonin 2 receptors; 5-HT2a & 5-HT2c Selectivity ratio 1.0 None 10.1039/C7MD00629B
Homo sapiens SK-MEL-2 ED50 20.0 ug ml-1 10.1021/np50118a021
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 79432.8 nM None
Homo sapiens ZR-75-1 ED50 20.0 ug ml-1 10.1021/np50118a021
Mus musculus P388 ED50 5.0 ug ml-1 10.1021/np50118a021
Mus musculus RAW264.7 IC50 1390.0 nM 10.1016/j.ejmech.2021.113165
None NON-PROTEIN TARGET Activity nan None 10.1021/np50118a021
None NON-PROTEIN TARGET ED50 0.6 ug ml-1 10.1021/np50118a021
None NON-PROTEIN TARGET ED50 5.0 ug ml-1 10.1021/np50118a021
None NON-PROTEIN TARGET ED50 8.3 ug ml-1 10.1021/np50118a021
None NON-PROTEIN TARGET ED50 20.0 ug ml-1 10.1021/np50118a021
None Unchecked Activity nan None 10.1021/np50118a021
None Unchecked Potency 17782.8 nM None
None Unchecked Selectivity ratio 0.1 None 10.1039/C7MD00629B
None Unchecked Selectivity ratio 0.2 None 10.1039/C7MD00629B
None Unchecked Selectivity ratio 0.8 None 10.1039/C7MD00629B
None Unchecked Selectivity ratio 3.0 None 10.1039/C7MD00629B
None Unchecked Selectivity ratio 6.0 None 10.1039/C7MD00629B
None Unchecked Selectivity ratio 8.0 None 10.1039/C7MD00629B
None Unchecked Selectivity ratio 18.0 None 10.1039/C7MD00629B
None Unchecked Selectivity ratio 32.0 None 10.1039/C7MD00629B

Metabolism Information