Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000280

Phytochemical name: Fisetin

Synonymous chemical names:
fisetin, Fisetin

External chemical identifiers:
CID:CID_5281614, ChEMBL:CHEMBL31574, ChEBI:CHEBI:42567, ZINC:ZINC000000039111, FDASRS:OO2ABO9578, SureChEMBL:SCHEMBL39454, MolPort-000-882-130

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

InChIKey:
XHEFDIBZLJXQHF-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))O))cccccc6)O))O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML81236, MSBNK-Fiocruz-FIO00093, MSBNK-Washington_State_Univ-BML81235, MSBNK-Washington_State_Univ-BML00310, MSBNK-Washington_State_Univ-BML00306, MSBNK-Washington_State_Univ-BML00299, MSBNK-Washington_State_Univ-BML00281, MSBNK-Fiocruz-FIO00094, MSBNK-Fiocruz-FIO00092, MSBNK-Fiocruz-FIO00088, MSBNK-Fiocruz-FIO00090, MSBNK-Fiocruz-FIO00089, MSBNK-Fiocruz-FIO00087, MSBNK-Fiocruz-FIO00086, MSBNK-Fiocruz-FIO00085, MSBNK-BS-BS003353, MSBNK-BS-BS003352, MSBNK-BS-BS003351, MSBNK-Fiocruz-FIO00091

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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: 1.335

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Chemical structure download