Summary

IMPPAT Phytochemical identifier: IMPHY015050

Phytochemical name: Quercetin 3-galactoside 7-rhamnoside

Synonymous chemical names:
quercetin 3-o-glucoside-7-o-rhamnoside, quercetin-3-o-glucoside-7-o-rhamnoside

External chemical identifiers:
CID:14130922

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Chemical structure information

SMILES:
OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(C)C(C(C2O)O)O)c2ccc(c(c2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3

InChIKey:
OTUCXMIQUNROBJ-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(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: 1.918

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Chemical structure download