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Anisodamine

AlkaPlorer ID: AK000887

Synonym: None

IUPAC Name: [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-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](O)C2

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InChI: InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1

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InChIKey: WTQYWNWRJNXDEG-RBZJEDDUSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Fagopyrum tataricum Fagopyrum Polygonaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Uvaria cuneifolia Uvaria Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Acer palmatum Acer Sapindaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dioncophyllum thollonii Dioncophyllum Dioncophyllaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hyoscyamus niger Hyoscyamus Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Linum usitatissimum Linum Linaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Achillea atrata Achillea Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Montanoa speciosa Montanoa Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rhamnus davurica Rhamnus Rhamnaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Datura stramonium Datura Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phacelia minor Phacelia Hydrophyllaceae Boraginales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Atropa belladonna Atropa Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dermophis mexicanus Dermophis Dermophiidae Gymnophiona Amphibia Chordata Metazoa Eukaryota
Metapochonia suchlasporia Metapochonia Clavicipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota
Datura metel Datura Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 305.374

TPSA？: 70.0

MolLogP？: 0.9016999999999992

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase Inhibition 9.43 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 8.08 % 10.1016/j.bmc.2012.09.040
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 4.595 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 21.72 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.03 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.18 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 46.08 % 10.21203/rs.3.rs-23951/v1

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010607 CN1[C@H]2CC[C@@H]1C[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](O)C2 HYOSCYAMINE-6-DIOXYGENASE-RXN
AKRT010613 CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2>>CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2 enzymemap_10553
AKRT010614 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]12 enzymemap_15422
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