Summary

IMPPAT Phytochemical identifier: IMPHY008890

Phytochemical name: kaempferol-3-O-(2,4-di-O-acetyl-alpha-L-rhamnopyranoside)

Synonymous chemical names:
kaempferol-3-o-(2,4-o-diacetyl-α-l-rhamnopyranoside)

External chemical identifiers:
CID:14825858, ChEMBL:CHEMBL471074, ZINC:ZINC000044417809, SureChEMBL:SCHEMBL12691089

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O

InChI:
InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24+,25-/m0/s1

InChIKey:
VWQNZPASHLNLEM-WKSZPJAWSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]O[C@H][C@@H][C@H]6O))OC=O)C))))C)))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O

Functional groups:
CC(=O)OC, 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)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: 1.966

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Chemical structure download