Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000251

Phytochemical name: Kaempferol

Synonymous chemical names:
Kaempferol, kampferol, populnetin, 3,4',5,7-tetrahydroxyflavone, Flavone,3,4',5,7-tetrahydroxy, kaempferol, 3,4’,5,7-tetrahydroxyflavone, nimbocetin, campherol, kempferol, kaemferol, kamepferol

External chemical identifiers:
CID:CID_5280863, ChEMBL:CHEMBL150, ChEBI:CHEBI:28499, ZINC:ZINC000003869768, FDASRS:731P2LE49E, SureChEMBL:SCHEMBL18817, MolPort-001-741-568

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O

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

InChIKey:
IYRMWMYZSQPJKC-UHFFFAOYSA-N

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

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-NaToxAq-NA003014, MSBNK-NaToxAq-NA003752, MSBNK-NaToxAq-NA003383, MSBNK-NaToxAq-NA003382, MSBNK-NaToxAq-NA003381, MSBNK-NaToxAq-NA003380, MSBNK-NaToxAq-NA003379, MSBNK-NaToxAq-NA003015, MSBNK-Washington_State_Univ-BML81513, MSBNK-NaToxAq-NA002629, MSBNK-NaToxAq-NA003011, MSBNK-NaToxAq-NA002632, MSBNK-NaToxAq-NA002631, MSBNK-NaToxAq-NA003753, MSBNK-NaToxAq-NA002628, MSBNK-MetaboLights-ML004501, MSBNK-MPI_for_Chemical_Ecology-CE000175, MSBNK-MPI_for_Chemical_Ecology-CE000174, MSBNK-MPI_for_Chemical_Ecology-CE000173, MSBNK-NaToxAq-NA003012, MSBNK-NaToxAq-NA003754, MSBNK-RIKEN-PR040027, MSBNK-NaToxAq-NA003756, MSBNK-MPI_for_Chemical_Ecology-CE000172, MSBNK-Washington_State_Univ-BML81512, MSBNK-Washington_State_Univ-BML81511, MSBNK-Washington_State_Univ-BML81510, MSBNK-Washington_State_Univ-BML00274, MSBNK-Washington_State_Univ-BML00267, MSBNK-Washington_State_Univ-BML00260, MSBNK-RIKEN_ReSpect-PS040204, MSBNK-RIKEN_ReSpect-PS040203, MSBNK-NaToxAq-NA003755, MSBNK-RIKEN_ReSpect-PS040202, MSBNK-RIKEN_ReSpect-PM000422, MSBNK-RIKEN_ReSpect-PM000335, MSBNK-RIKEN-PR100641, MSBNK-RIKEN-PR100228, MSBNK-RIKEN-PR040029, MSBNK-RIKEN-PR040028, MSBNK-RIKEN-PR040026, MSBNK-RIKEN-PR020012, MSBNK-Osaka_Univ-OUF00285, MSBNK-RIKEN_ReSpect-PS040201, MSBNK-LCSB-LU089856, MSBNK-NaToxAq-NA003013, MSBNK-LCSB-LU089854, MSBNK-Eawag-EQ01199954, MSBNK-Eawag-EQ01199953, MSBNK-Eawag-EQ01199952, MSBNK-Eawag-EQ01199951, MSBNK-Eawag-EQ01199909, MSBNK-Eawag-EQ01199908, MSBNK-Eawag-EQ01199907, MSBNK-Eawag-EQ01199906, MSBNK-Eawag-EQ01199905, MSBNK-Eawag-EQ01199904, MSBNK-Eawag-EQ01199903, MSBNK-Eawag-EQ01199902, MSBNK-Eawag-EQ01199901, MSBNK-BS-BS003363, MSBNK-BS-BS003362, MSBNK-BS-BS003361, MSBNK-BS-BS003360, MSBNK-BGC_Munich-RP004703, MSBNK-BGC_Munich-RP004702, MSBNK-BGC_Munich-RP004701, MSBNK-LCSB-LU089855, MSBNK-Eawag-EQ01199955, MSBNK-Eawag-EQ01199956, MSBNK-NaToxAq-NA002630, MSBNK-Eawag-EQ01199958, MSBNK-LCSB-LU089853, MSBNK-LCSB-LU089851, MSBNK-IPB_Halle-PN000002, MSBNK-IPB_Halle-PN000001, MSBNK-IPB_Halle-PB005706, MSBNK-IPB_Halle-PB005705, MSBNK-Eawag-EQ01199957, MSBNK-IPB_Halle-PB005704, MSBNK-IPB_Halle-PB005703, MSBNK-IPB_Halle-PB005702, MSBNK-LCSB-LU089852, MSBNK-IPB_Halle-PB004142, MSBNK-IPB_Halle-PB004141, MSBNK-IPB_Halle-PB004123, MSBNK-IPB_Halle-PB004122, MSBNK-IPB_Halle-PB004121, MSBNK-IPB_Halle-PB000167, MSBNK-IPB_Halle-PB000166, MSBNK-IPB_Halle-PB000165, MSBNK-IPB_Halle-PB000164, MSBNK-IPB_Halle-PB004143

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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: 1.546

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Chemical structure download