Summary

IMPPAT Phytochemical identifier: IMPHY015778

Phytochemical name: Kaempferol 3-gentiobioside-7-glucoside

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

External chemical identifiers:
CID:44258833

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O[C@@H]3OC(CO)[C@@H]([C@@H](C3O)O)O)c3ccc(cc3)O)C(C([C@H]2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(49-32-27(46)24(43)20(39)16(8-35)52-32)6-14(18)50-29(30)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15?,16?,17?,19-,20+,21+,23+,24+,25?,26?,27?,28?,31-,32-,33+/m1/s1

InChIKey:
XQMSVCWAXNJPDA-ZIXBAWDKSA-N

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@@H][C@@H]C6O))O))O))))))))))))cccccc6))O))))))))CC[C@H]6O))O))O)))))))C[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: 1.446

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Chemical structure download