3WL

5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one

Created:	2014-11-27
Last modified:	2020-06-05

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6 entries where 3WL is found as a standalone ligand1 entries where 3WL is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

2D diagram of 3WL

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Chemical Component Summary
Name	5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
Synonyms	Baicalein
Systematic Name (OpenEye OEToolkits)	5,6,7-tris(oxidanyl)-2-phenyl-chromen-4-one
Formula	C₁₅ H₁₀ O₅
Molecular Weight	270.237
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c3c(O)c(O)c(O)cc3OC(=C1)c2ccccc2
SMILES	CACTVS	3.385	Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2
Canonical SMILES	CACTVS	3.385	Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2
InChI	InChI	1.03	InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
InChIKey	InChI	1.03	FXNFHKRTJBSTCS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16101
Name	Baicalein
Groups	investigational
Description	Baicalein is under investigation in clinical trial NCT03830684 (A Randomized, Double-blind, Placebo-controlled, Multicenter and Phase ⅡA Clinical Trial for the Effectiveness and Safety of Baicalein Tablets in the Treatment of Improve Other Aspects of Healthy Adult With Influenza Fever).
Synonyms	Noroxylin Baicalein
Categories	Antioxidants Benzopyrans Biological Factors Chromones Compounds used in a research, industrial, or household setting Enzyme Inhibitors Flavonoids Heterocyclic Compounds, Fused-Ring Hormone Antagonists Hormones, Hormone Substitutes, and Hormone Antagonists Prostaglandin Antagonists Protective Agents Pyrans
CAS number	491-67-8

Related Resource References

Resource Name	Reference
Pharos	CHEMBL8260
PubChem	5281605
ChEMBL	CHEMBL8260
ChEBI	CHEBI:2979
CCDC/CSD	RAMGOB01, JIJWIL, ZUNHOH01, KAMRAU, TOHZIC, GAZWUB, RAMGOB, KAMQOH, ZUNHIB, KAMQIB, ZUNHOH, KAMQUN, RAMGOB02, OQOGIN, ETATOL, LAYTOY, LAYTOY01, KAMQIB01, ODAJOW
COD	4513681, 2018531, 4513555, 4513554

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.