prunetin   Click here for help

GtoPdb Ligand ID: 6919

Synonyms: 4',5-dihydroxy-7-methoxyisoflavone
Compound class: Synthetic organic
Comment: An aldehyde dehydrogenase inhibitor
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O
Isomeric SMILES COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O
InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChI Key KQMVAGISDHMXJJ-UHFFFAOYSA-N
References
1. Lowe ED, Gao GY, Johnson LN, Keung WM. (2008)
Structure of daidzin, a naturally occurring anti-alcohol-addiction agent, in complex with human mitochondrial aldehyde dehydrogenase.
J Med Chem, 51 (15): 4482-7. [PMID:18613661]