daidzein   

GtoPdb Ligand ID: 2828

Synonyms: 7,4'-dihydroxyisoflavone
Compound class: Synthetic organic
Comment: Daidzein is a soy phytoestrogen, which is metabolised to S-equol (PubChem CID 91469), an estrogen-like compound, in the presence of requisite gut flora. Daidzein may have beneficial health effects [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 70.67
Molecular weight 254.06
XLogP 3.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
Isomeric SMILES Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
InChI Key ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Synonyms
7,4'-dihydroxyisoflavone
Database Links
BindingDB Ligand 23420
CAS Registry No. 486-66-8 (source: Scifinder)
ChEBI CHEBI:28197
ChEMBL Ligand CHEMBL8145
GtoPdb PubChem SID 135649858
NURSA Ligand 10.1621/IPLF9AY27L
PubChem CID 5281708
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Search UniChem for chemical match using the InChIKey ZQSIJRDFPHDXIC-UHFFFAOYSA-N
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Daidzein
Cat. No. 1417