Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004125

Phytochemical name: Kaempferitrin

Synonymous chemical names:
Kaempferitrin, kaempferitrin, kaempteritrin

External chemical identifiers:
CID:CID_5486199, ChEMBL:CHEMBL251766, ChEBI:CHEBI:68883, ZINC:ZINC000004216676, FDASRS:VPV01U3R59, SureChEMBL:SCHEMBL571402, MolPort-001-740-725

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1

InChIKey:
PUPKKEQDLNREIM-QNSQPKOQSA-N

DeepSMILES:
Occcccc6))cocccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6c=O)c%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O

Functional groups:
cO, CO, coc, cO[C@@H](C)OC, c=O

Link to spectral information:
MSBNK-RIKEN-PR306077, MSBNK-RIKEN-PR306083, MSBNK-RIKEN-PR306095, MSBNK-RIKEN-PR306101, MSBNK-RIKEN-PR306107, MSBNK-RIKEN-PR306113, MSBNK-RIKEN-PR306119, MSBNK-RIKEN-PR306136, MSBNK-RIKEN-PR306131, MSBNK-RIKEN-PR302474, MSBNK-RIKEN-PR306142, MSBNK-RIKEN-PR309242, MSBNK-RIKEN-PR310915, MSBNK-Univ_Toyama-TY000224, MSBNK-Univ_Toyama-TY000228, MSBNK-Univ_Toyama-TY000237, MSBNK-RIKEN-PR306125, MSBNK-RIKEN-PR302468, MSBNK-RIKEN-PR306089, MSBNK-RIKEN-PR302456, MSBNK-BS-BS001024, MSBNK-RIKEN-PR302462, MSBNK-RIKEN-PR100943, MSBNK-RIKEN-PR100944, MSBNK-RIKEN-PR100981, MSBNK-RIKEN-PR100989, MSBNK-RIKEN-PR101009, MSBNK-RIKEN-PR101034, MSBNK-BS-BS001025, MSBNK-RIKEN-PR302408, MSBNK-RIKEN-PR302414, MSBNK-RIKEN-PR302420, MSBNK-RIKEN-PR302426, MSBNK-RIKEN-PR302432, MSBNK-RIKEN-PR302438, MSBNK-RIKEN-PR302444, MSBNK-RIKEN-PR302450, MSBNK-RIKEN-PR101046

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.592

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Chemical structure download