Summary

IMPPAT Phytochemical identifier: IMPHY014964

Phytochemical name: Kaempferol-3-O-glucorhamnoside

Synonymous chemical names:
kaempferol 3-neohesperidoside, kaempferol-3-neohesperidoside

External chemical identifiers:
CID:13915496

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Chemical structure information

SMILES:
OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3

InChIKey:
OHOBPOYHROOXEI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOccoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))CCC6O))O))OCOCC)CCC6O))O))O

Functional groups:
CO, COC(C)OC, c=O, cO, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1

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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: 2.173

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Chemical structure download