Summary

IMPPAT Phytochemical identifier: IMPHY010909

Phytochemical name: Flavonol 3-O-D-glucoside

Synonymous chemical names:
flavonol 3-o-d-glucoside, flavonol 3-o-glycoside, flavonol glycoside

External chemical identifiers:
CID:11953828, ZINC:ZINC000013514633, SureChEMBL:SCHEMBL285153

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16-,17+,18-,21+/m1/s1

InChIKey:
XUDNWQSXPROHLK-OACYRQNASA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cccc6)))))))cccccc6)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, 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: 1.509

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Chemical structure download