Summary

IMPPAT Phytochemical identifier: IMPHY011959

Phytochemical name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one

Synonymous chemical names:
kaempferol-3-o-rhamnoside

External chemical identifiers:
CID:5318763, ChEMBL:CHEMBL515798, SureChEMBL:SCHEMBL15917403, MolPort-044-725-700

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI:
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m1/s1

InChIKey:
SOSLMHZOJATCCP-QBWVUYDZSA-N

DeepSMILES:
Occcccc6))cocccO)ccc6c=O)c%10O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))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)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: 2.075

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Chemical structure download