Summary

IMPPAT Phytochemical identifier: IMPHY014969

Phytochemical name: kaempferol 7-O-glucoside

Synonymous chemical names:
kaemferol-7-glucoside, kaemferol-7-o-glucoside, kaempferol-7-glucoside, kaempferol-7-o-glucoside, populnin

External chemical identifiers:
CID:10095180, ChEMBL:CHEMBL469441, ChEBI:75790, ZINC:ZINC000031155604, FDASRS:RZF1QN1Z8R, SureChEMBL:SCHEMBL3462759, MolPort-005-945-833

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1

InChIKey:
YPWHZCPMOQGCDQ-HMGRVEAOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: 2.039

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Chemical structure download