coumestrol   Click here for help

GtoPdb Ligand ID: 12437

PDB Ligand
Compound class: Natural product
Comment: Coumestrol is a natural compound that is found in the plants Campylotropis hirtella and Melilotus messanensis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 75.99
Molecular weight 268.22
XLogP 1.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=CC(=CC=C43)O
Isomeric SMILES C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChI Key ZZIALNLLNHEQPJ-UHFFFAOYSA-N
References
1. Roland WS, Vincken JP, Gouka RJ, van Buren L, Gruppen H, Smit G. (2011)
Soy isoflavones and other isoflavonoids activate the human bitter taste receptors hTAS2R14 and hTAS2R39.
J Agric Food Chem, 59 (21): 11764-71. [PMID:21942422]