Summary

IMPPAT Phytochemical identifier: IMPHY015083

Phytochemical name: Taxifolin-3-glucopyranoside

Synonymous chemical names:
taxifolin-3-o-beta-d-glucopyranoside

External chemical identifiers:
CID:3035567, ChEMBL:CHEMBL2332679, ZINC:ZINC000013515285, MolPort-039-052-633

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O12/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/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m1/s1

InChIKey:
FVQOMEDMFUMIMO-FHVPTPGYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]OccC6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.494

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Chemical structure download