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muscarine   Click here for help

GtoPdb Ligand ID: 3996

Compound class: Natural product
Comment: muscarine is a poison found in Inocybe and Clitocybe mushrooms.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 29.46
Molecular weight 174.15
XLogP -0.34
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(OC1C)C[N+](C)(C)C
Isomeric SMILES O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C
InChI InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1
InChI Key UQOFGTXDASPNLL-XHNCKOQMSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Bioactivity Comments
Acts as a muscarinic acetylcholine receptor agonist.
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α9 subunit Hs Antagonist Antagonist - - -
α9α10
(α9)5
nicotinic acetylcholine receptor α10 subunit Hs Antagonist Antagonist - - -
α9α10