Summary

IMPPAT Phytochemical identifier: IMPHY004815

Phytochemical name: ent-Catechin 7-O-beta-D-glucopyranoside

Synonymous chemical names:
(+)-catechin-7-o-beta-d-xylopyranoside

External chemical identifiers:
CID:44257086

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3O[C@@H]([C@@H](Cc3c(c2)O)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16?,17-,18+,19?,20-,21-/m1/s1

InChIKey:
VLFIBROLAXKPQK-BVTYEOBZSA-N

DeepSMILES:
OCCO[C@@H]OcccO[C@@H][C@@H]Cc6cc%10)O))))O))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3ccc(OC4CCCCO4)cc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCC(OC4CCCCO4)CC3O2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)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: 2.411

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Chemical structure download