Summary

IMPPAT Phytochemical identifier: IMPHY012754

Phytochemical name: kaempferol 3-O-beta-L-glucopyranoside

Synonymous chemical names:
astragarin

External chemical identifiers:
CID:9911508, ChEMBL:CHEMBL1572115, ChEBI:75791, ZINC:ZINC000036389504, MolPort-044-725-701

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m0/s1

InChIKey:
JPUKWEQWGBDDQB-LQSBFMDOSA-N

DeepSMILES:
OC[C@@H]O[C@H]Occoccc6=O))cO)ccc6)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=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(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: 2.073

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Chemical structure download