arecoline   Click here for help

GtoPdb Ligand ID: 296

Synonyms: methylarecaiden | methylarecaidin | taeniolin
Comment: Arecoline is an alkaloid derived from the betel nut. It acts as a cholinomimetic.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 29.54
Molecular weight 155.09
XLogP 0.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1=CCCN(C1)C
Isomeric SMILES COC(=O)C1=CCCN(C1)C
InChI InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
InChI Key HJJPJSXJAXAIPN-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate
Synonyms Click here for help
methylarecaiden | methylarecaidin | taeniolin
Database Links Click here for help
BindingDB Ligand 50003368
CAS Registry No. 63-75-2 (source: Scifinder)
ChEBI CHEBI:2814
ChEMBL Ligand CHEMBL7303
DrugBank Ligand DB04365
GtoPdb PubChem SID 135652666
PubChem CID 2230
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Wikipedia Arecoline