Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001724

Phytochemical name: 3,7,4'-Trihydroxyflavone

Synonymous chemical names:
3,4',7-trihydroxyflavone, 3,7,4' -trihydroxyflavone, Flavone,3,7,4'-trihydroxy, 3,7,4'-trihydroxyflavone, 4',7-dihydroxy-flavonol, 3,4,7-trihydroxyflavone, 5-deoxykaempferol, 3',4',7-trihydroxyflavone

External chemical identifiers:
CID:CID_5281611, ChEMBL:CHEMBL242383, ZINC:ZINC000006093351, SureChEMBL:SCHEMBL344710, MolPort-004-955-094

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)ccc2c(=O)c1O

InChI:
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H

InChIKey:
OBWHQJYOOCRPST-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))cocccO)ccc6c=O)c%10O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML80343, MSBNK-Washington_State_Univ-BML80342, MSBNK-Washington_State_Univ-BML80341, MSBNK-Washington_State_Univ-BML00342, MSBNK-Washington_State_Univ-BML00337, MSBNK-Washington_State_Univ-BML00332, MSBNK-Washington_State_Univ-BML80340, MSBNK-Washington_State_Univ-BML00317, MSBNK-BS-BS003732, MSBNK-BS-BS003731, MSBNK-BS-BS003730, MSBNK-BS-BS003729, MSBNK-BS-BS003728, MSBNK-Washington_State_Univ-BML00322

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.038

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Chemical structure download