Summary

IMPPAT Phytochemical identifier: IMPHY004780

Phytochemical name: Kaempferol 3,7,4'-triglucoside

Synonymous chemical names:
kaempferol-3-triglucoside

External chemical identifiers:
CID:44258904

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c2ccc(cc2)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O

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

DeepSMILES:
OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))))))))CC[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(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCC(CC3CCCCC3)CC2)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: 1.182

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Chemical structure download