Summary

IMPPAT Phytochemical identifier: IMPHY013436

Phytochemical name: Kaempferide 3,7-diglucoside

Synonymous chemical names:
kaempferide-3,7-diglucoside

External chemical identifiers:
CID:44259084

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(O[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(CO)[C@H](C(C1O)O)O)O

InChI:
InChI=1S/C28H32O16/c1-39-11-4-2-10(3-5-11)25-26(44-28-24(38)22(36)19(33)16(9-30)43-28)20(34)17-13(31)6-12(7-14(17)41-25)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15?,16?,18-,19-,21+,22?,23?,24?,27-,28+/m1/s1

InChIKey:
XLQNRISTRCEITF-ZWQMLEGXSA-N

DeepSMILES:
COcccccc6))cocccO[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OCCO))[C@H]CC6O))O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(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: 1.43

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Chemical structure download