Summary

IMPPAT Phytochemical identifier: IMPHY000458

Phytochemical name: Epicatechin-3-glucoside

Synonymous chemical names:
epicatechin-3-glucoside

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2Cc3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16-,17-,18+,19-,20-,21-/m1/s1

InChIKey:
YOVYWMDLYSJYPO-UGUVDVTISA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CccO)cccc6O[C@@H]%10cccccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Oc3ccccc3CC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1

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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: Flavan-3-ols

NP-Likeness score: 2.416

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Chemical structure download