genistein   Click here for help

GtoPdb Ligand ID: 2826

Synonyms: 5,7,4'-trihydroxyisoflavone
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 90.9
Molecular weight 270.05
XLogP 3.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
Isomeric SMILES Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChI Key TZBJGXHYKVUXJN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Synonyms Click here for help
5,7,4'-trihydroxyisoflavone
Database Links Click here for help
BindingDB Ligand 19459
BitterDB Ligand 800
CAS Registry No. 446-72-0 (source: Scifinder)
ChEMBL Ligand CHEMBL44
DrugBank Ligand DB01645
GtoPdb PubChem SID 135650300
PubChem CID 5280961
RCSB PDB Ligand GEN
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SynPHARM 6523 (in complex with Estrogen receptor-β)
Wikipedia Genistein

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Tocris
Genistein
Cat. No. 1110