Summary

IMPPAT Phytochemical identifier: IMPHY013438

Phytochemical name: Kaempferide 3-glucuronide

Synonymous chemical names:
kaempferide-3-glucuronide

External chemical identifiers:
CID:44259089

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(C(=O)O)C(C(C1O)O)O)O

InChI:
InChI=1S/C22H20O12/c1-31-10-4-2-8(3-5-10)18-19(14(25)13-11(24)6-9(23)7-12(13)32-18)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30)

InChIKey:
FGOHVEYPHSAVIG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccO)ccc6c=O)c%10OCOCC=O)O))CCC6O))O))O)))))))))O

Functional groups:
CC(=O)O, CO, c=O, cO, cOC, cOC(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: 1.706

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Chemical structure download