Summary

IMPPAT Phytochemical identifier: IMPHY005905

Phytochemical name: kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside

Synonymous chemical names:
3-o-beta-d-galactoside-alpha-rhamnoisorobin

External chemical identifiers:
CID:57390614, ChEMBL:CHEMBL1929192, ChEBI:68881, ZINC:ZINC000082140596

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1

InChIKey:
JYXSWDCPHRTYGU-VYARGGPUSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))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)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: 1.873

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Chemical structure download