Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001647

Phytochemical name: Kaempferide

Synonymous chemical names:
kaempferide, Kaempferide, methylkaempferol

External chemical identifiers:
CID:CID_5281666, ChEMBL:CHEMBL40919, ChEBI:CHEBI:6099, ZINC:ZINC000006411540, FDASRS:508XL61MPD, SureChEMBL:SCHEMBL426774, MolPort-000-165-394

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI:
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3

InChIKey:
SQFSKOYWJBQGKQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccO)ccc6c=O)c%10O))))O

Functional groups:
cOC, coc, cO, c=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS040304, MSBNK-RIKEN_ReSpect-PS040307, MSBNK-Washington_State_Univ-BML81508, MSBNK-RIKEN_ReSpect-PS040308, MSBNK-RIKEN_ReSpect-PS040309, MSBNK-RIKEN_ReSpect-PS040310, MSBNK-Washington_State_Univ-BML81505, MSBNK-Washington_State_Univ-BML01850, MSBNK-Washington_State_Univ-BML01860, MSBNK-Washington_State_Univ-BML81506, MSBNK-Washington_State_Univ-BML81507, MSBNK-RIKEN_ReSpect-PS040303, MSBNK-Washington_State_Univ-BML01840, MSBNK-RIKEN_ReSpect-PS040302, MSBNK-RIKEN-PR040032, MSBNK-RIKEN-PR100642, MSBNK-RIKEN_ReSpect-PS040301, MSBNK-BS-BS003218, MSBNK-BS-BS003219, MSBNK-BS-BS003220, MSBNK-BS-BS003222, MSBNK-BS-BS003221, MSBNK-RIKEN-PR020013, MSBNK-RIKEN-PR040030, MSBNK-RIKEN-PR040031, MSBNK-RIKEN-PR040033, MSBNK-RIKEN-PR100229, MSBNK-BS-BS003223

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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: 1.313

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Chemical structure download