Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000286

Phytochemical name: Taxifolin

Synonymous chemical names:
+-dihydroquercetin, taxifolin, taxifolin (dihydroquercetin), taxifoline, Taxifolin, dihydroquercetin, 3,5,7,3',4'-pentahydroxyflavanone

External chemical identifiers:
CID:CID_439533, ChEMBL:CHEMBL66, ChEBI:CHEBI:17948, ZINC:ZINC000100018343, FDASRS:EAS93SC1VS, SureChEMBL:SCHEMBL39786, MolPort-001-740-892

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Chemical structure information

SMILES:
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O

InChI:
InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1

InChIKey:
CXQWRCVTCMQVQX-LSDHHAIUSA-N

DeepSMILES:
OcccO[C@H]cccccc6)O))O)))))[C@H]C=O)c6cc%10)O))))O

Functional groups:
cO, cOC, cC(=O)C, CO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS069609, MSBNK-RIKEN_ReSpect-PS069608, MSBNK-RIKEN_ReSpect-PS069601, MSBNK-RIKEN_ReSpect-PS069607, MSBNK-BS-BS003045, MSBNK-BS-BS003044, MSBNK-BS-BS003046

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.298

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Chemical structure download