Summary

IMPPAT Phytochemical identifier: IMPHY005116

Phytochemical name: Kaempferol 3-rutinoside 7-glucoside

Synonymous chemical names:
kaempferol-7-glucoside-3-rhamnoglucoside

External chemical identifiers:
CID:21676298, ZINC:ZINC000255264184

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1

InChIKey:
SCEPATPTKMFDSR-QDSFYBSMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

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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: 1.688

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Chemical structure download