Summary

IMPPAT Phytochemical identifier: IMPHY010218

Phytochemical name: Kaempferol 3-xylosylglucoside

Synonymous chemical names:
kaempferol-3-xylosylglucoside

External chemical identifiers:
CID:131752667, ChEBI:176244, ZINC:ZINC000095620397

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)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/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1

InChIKey:
XZTRGHMNLXAJPZ-DGBSRBSYSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H]5O))O))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, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCO3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC2)C1

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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: 1.881

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Chemical structure download