QUE

3,5,7,3',4'-PENTAHYDROXYFLAVONE

Created: 1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count34
Aromatic Bond Count18
2D diagram of QUE
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Chemical Component Summary

Name3,5,7,3',4'-PENTAHYDROXYFLAVONE
SynonymsQUERCETIN
Systematic Name (OpenEye OEToolkits)2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
FormulaC15 H10 O7
Molecular Weight302.236
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
SMILESCACTVS3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
Canonical SMILESCACTVS3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
InChIInChI1.03 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKeyInChI1.03 REFJWTPEDVJJIY-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB04216 
NameQuercetin
Groups
  • experimental
  • investigational
DescriptionQuercetin is a flavonol widely distributed in plants. It is an antioxidant, like many other phenolic heterocyclic compounds. Glycosylated forms include RUTIN and quercetrin.
Synonyms
  • 3,5,7,3',4'-Pentahydroxyflavone
  • Quercetin
  • Sophoretin
  • 3'-HYDROXYKAEMPFEROL
  • poly (lactide-co-glycolide)-polyethylene glycol nanoparticles encapsulating quercetin
Categories
  • Antioxidants
  • BCRP/ABCG2 Inhibitors
  • Benzopyrans
  • Biological Factors
  • Chromones
CAS number117-39-5

Drug Targets

NameTarget SequencePharmacological ActionActions
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformMELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRK...unknown
UDP-glucuronosyltransferase 3A1MVGQRVLLLVAFLLSGVLLSEAAKILTISTLGGSHYLLLDRVSQILQEHG...unknown
ATP synthase subunit alpha, mitochondrialMLSVRVAAAVVRALPRRAGLVSRNALGSSFIAARNFHASNTHLQKTGTAE...unknown
ATP synthase subunit beta, mitochondrialMLGFVGRVAAAPASGALRRLTPSASLPPAQLLLRAAPTAVHPVRDYAAQT...unknown
ATP synthase subunit gamma, mitochondrialMFSRAGVAGLSAWTLQPQWIQVRNMATLKDITRRLKSIKNIQKITKSMKM...unknown
View More
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL50
PubChem 5280343
ChEMBL CHEMBL50
ChEBI CHEBI:16243
CCDC/CSD AKIJEK01, AKIJEK02, RUWHUN, AKIJEK, YUFQEX, YUFQOH, MUPPOD, NUTPEZ, YUFDUA, QOLLUA, YUFQUN, YUFGEN, YUFGIR, FEFBEX01, TOHZUO, NIXLUC01, YUFCOT, YUFFIQ, YUFPUM, YUFGUD, YUFFAI, YUFDOU, YUFFOW, YUFDIO, YUFQOH01, COLHIV, YUFCUZ, YUFPIA, NUTPID, FEFBEX02, YUFGAJ01, YUFPOG, YUFDAG, NAFYUR, NIXLUC, YUFHAK, NAFZEC, NAFZAY, YUFQAT, VIHJII, YUFQIB, EJERES, YUFHIS, YUFGAJ, YUFFEM, FEFBEX, YUFDIO01, YUFFAI01, YUFFEM01, YUFFIQ01
COD 2104904, 2104903, 4501807, 2104902, 1542788, 4502544, 1501794, 1542798, 1542791, 1542792, 1542801, 1542786, 1542799, 1542797, 1542802, 1542796, 4503284, 1542793, 1542784, 1501795, 1542785, 1542794, 1542789, 1542800