QSO

5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Created:	2007-09-26
Last modified:	2020-06-05

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3 entries where QSO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	12

2D diagram of QSO

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Chemical Component Summary
Name	5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Synonyms	Biochanin A
Systematic Name (OpenEye OEToolkits)	5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Formula	C₁₆ H₁₂ O₅
Molecular Weight	284.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c3c(OC=C1c2ccc(OC)cc2)cc(O)cc3O
SMILES	CACTVS	3.341	COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O
Canonical SMILES	CACTVS	3.341	COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	WUADCCWRTIWANL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB15334
Name	Biochanin A
Groups	investigational
Description	Biochanin A is under investigation in clinical trial NCT02174666 (Isoflavone Treatment for Postmenopausal Osteopenia.).
Synonyms	Biochanin A
Categories	Anticarcinogenic Agents Antineoplastic Agents Benzopyrans Chromones Compounds used in a research, industrial, or household setting Estrogens Estrogens, Non-Steroidal Flavonoids Heterocyclic Compounds, Fused-Ring Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Isoflavones Phytoestrogens Protective Agents Pyrans
CAS number	491-80-5

Related Resource References

Resource Name	Reference
Pharos	CHEMBL131921
PubChem	5280373
ChEMBL	CHEMBL131921
ChEBI	CHEBI:17574
CCDC/CSD	IHAHIL, OQIWUJ, CANPUG

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.