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scopolamine

AlkaPlorer ID: AK000540

Synonym: 'scopine (-)-tropate', 'Hyoscine', '6,7-Epoxytropine tropate', '9-methyl-3-oxa-9-azatricyclo3.3.1.0~2,4~non-7-yl tropate', '(-)-hyoscine', 'MLS001074339', 'Scopolamine', '6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate', '(-)-Hyoscine', '(-)-scopolamine', 'SMR001223688', 'MLS001202315', 'Scopine (-)-tropate', 'Hydroscine hydrobromide', '(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate', 'SMR000674614', 'MLSMR', 'MLS001360651', 'SMR000564993', 'scopolamine', 'Hyoscine hydrobromide', '9-methyl-3-oxa-9-azatricyclo3.3.1.0~2,4~non-7-yl 3-hydroxy-2-phenylpropanoate hydrochloride', 'alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester', 'Scopine tropate'

IUPAC Name: [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

Structure

SMILES: CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)C3=CC=CC=C3)C[C@H]1[C@@H]1O[C@@H]12

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InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

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InChIKey: STECJAGHUSJQJN-FWXGHANASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Byssomerulius corium Byssomerulius Irpicaceae Polyporales Agaricomycetes Basidiomycota Fungi Eukaryota
Doris odhneri Doris Dorididae Nudibranchia Gastropoda Mollusca Metazoa Eukaryota
Peucedanum officinale Peucedanum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Saussurea laniceps Saussurea Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Fagopyrum tataricum Fagopyrum Polygonaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Botrylloides leachii Botrylloides Styelidae Stolidobranchia Ascidiacea Chordata Metazoa Eukaryota
Uvaria cuneifolia Uvaria Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Scopolia carniolica Scopolia Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Euphorbia stepposa Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Mimosa pudica Mimosa Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Celastrus rosthornianus Celastrus Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sanicula europaea Sanicula Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Physochlaina orientalis Physochlaina Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Penicillium aragonense Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota
Acer palmatum Acer Sapindaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Stevia tomentosa Stevia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
Dioncophyllum thollonii Dioncophyllum Dioncophyllaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Leiothrix curvifolia Leiothrix Eriocaulaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ilex canariensis Ilex Aquifoliaceae Aquifoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ipomopsis aggregata Ipomopsis Polemoniaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cipadessa baccifera Cipadessa Meliaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Achillea atrata Achillea Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Vespa orientalis Vespa Vespidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota
Penicillium raistrickii Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota
Montanoa speciosa Montanoa Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rhamnus davurica Rhamnus Rhamnaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Potentilla argentea Potentilla Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Datura inoxia Datura Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phacelia minor Phacelia Hydrophyllaceae Boraginales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Podocarpus philippinensis Podocarpus Podocarpaceae Araucariales Pinopsida Streptophyta Viridiplantae Eukaryota
Dermophis mexicanus Dermophis Dermophiidae Gymnophiona Amphibia Chordata Metazoa Eukaryota
Bazzania trilobata Bazzania Lepidoziaceae Jungermanniales Jungermanniopsida Streptophyta Viridiplantae Eukaryota
Streptomyces fulvoviridis Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Ulva reticulata Ulva Ulvaceae Ulvales Ulvophyceae Chlorophyta Viridiplantae Eukaryota
Tecomella undulata Tecomella Bignoniaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Terpios hoshinota Terpios None Suberitida Demospongiae Porifera Metazoa Eukaryota
Viscum articulatum Viscum Viscaceae Santalales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Metapochonia suchlasporia Metapochonia Clavicipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota
Pelargonium quercifolium Pelargonium Geraniaceae Geraniales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Alternaria radicina Alternaria Pleosporaceae Pleosporales Dothideomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 303.358

TPSA？: 62.3

MolLogP？: 0.9180999999999996

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
Homo sapiens Bradykinin B2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 10000.0 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 10000.0 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 H2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 1.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 1.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 2.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 3.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 12.5 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 0.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 1.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 8.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 20.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 39.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 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 1.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 7.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter 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 4A 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Androgen Receptor AC50 10000.0 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 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 Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 12.67 % 10.6019/CHEMBL4495564
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 -0.14 % 10.6019/CHEMBL4495565

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010518 CN1C2CC(O)C1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2>>CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 MNXR192147
AKRT010615 CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2>>CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 6-BETA-HYDROXYHYOSCYAMINE-EPOXIDASE-RXN