biochanin A

Synonyms: "biochanin", "4'-methylgenistein", "5,7-dihydroxy-4'-methoxyisoflavone", "genistein 4-methyl ether", "biochanine A"

Source: biochanin A is one of the flavonoids isolated and identified in red clover, cabbage bark, and alfalfa.

Identifiers:

IUPAC Name: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
CAS Number: 491-80-5
PubChem ID: 5280373
InChiKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O

Structural Properties:

Molecular Formula: C16H12O5
Molecular Weight: 284,2635

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 5
Number of atoms different from hydrogen: 21

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

Similarity from: % to %

Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

CCRIS (Chemical Carcinogenesis Research Information System)

CTD (Comparative Toxicogenomics Database)

Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors


Petit F, Le Goff P, Cravedi JP, Valotaire Y, Pakdel F. 1997. Two complementary bioassays for screening the estrogenic potency of xenobiotics: recombinant yeast for trout estrogen receptor and trout hepatocyte cultures. J Mol Endocrinol 19(3):321-335.
Scippo ML, Argiris C, Van De Weerdt C, Muller M, Willemsen P, Martial J, Maghuin-Rogister G. 2004. Recombinant human estrogen, androgen and progesterone receptors for detection of potential endocrine disruptors. Analytical & Bioanalytical Chemistry 378(3)

External Links

Keywords


2D-structure

3D-structure

Jmol viewer