HW2

isoquercetin

Created: 2018-12-28
Last modified:  2019-12-25

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count5
Bond Count56
Aromatic Bond Count12
2D diagram of HW2
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Chemical Component Summary

Nameisoquercetin
Systematic Name (OpenEye OEToolkits)2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
FormulaC21 H20 O12
Molecular Weight464.376
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChIInChI1.03 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
InChIKeyInChI1.03 OVSQVDMCBVZWGM-QSOFNFLRSA-N

Drug Info: DrugBank

DrugBank IDDB12665 
NameIsoquercetin
Groups investigational
DescriptionIsoquercetin has been used in trials studying the treatment of Kidney Cancer, Renal cell carcinoma, Advanced Renal Cell Carcinoma, Thromboembolism of Vein in Pancreatic Cancer, and Thromboembolism of Vein VTE in Colorectal Cancer, among others.
Synonyms
  • Isoquercetin
  • Quercetin-3-O-glucoside
  • Quercetin 3-O-glucopyranoside
Categories
  • Benzopyrans
  • Carbohydrates
  • Chromones
  • Flavonoids
  • Flavonols
CAS number482-35-9

Related Resource References

Resource NameReference
Pharos CHEMBL250450
PubChem 5280804
ChEMBL CHEMBL250450
ChEBI CHEBI:68352