Summary

IMPPAT Phytochemical identifier: IMPHY008860

Phytochemical name: Kaempferol 3-O-sulfate

Synonymous chemical names:
kaempferol-3 sulphate

External chemical identifiers:
CID:44259052, ZINC:ZINC000013508152

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O

InChI:
InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)

InChIKey:
VOYLAWHADGDBIE-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))cocccO)ccc6c=O)c%10OS=O)=O)O))))))O

Functional groups:
c=O, cO, cOS(=O)(=O)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.478

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Chemical structure download