biochanin A   

GtoPdb Ligand ID: 2829

Synonyms: 4'-methylgenistein
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 79.9
Molecular weight 284.07
XLogP 3.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
Isomeric SMILES COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
InChI Key WUADCCWRTIWANL-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Synonyms
4'-methylgenistein
Database Links
BindingDB Ligand 9461
BitterDB Ligand 913
CAS Registry No. 491-80-5 (source: Scifinder)
ChEBI CHEBI:17574
ChEMBL Ligand CHEMBL131921
GtoPdb PubChem SID 135649823
PubChem CID 5280373
RCSB PDB Ligand QSO
Search Google for chemical match using the InChIKey WUADCCWRTIWANL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WUADCCWRTIWANL
Search UniChem for chemical match using the InChIKey WUADCCWRTIWANL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WUADCCWRTIWANL
Wikipedia Biochanin_A