Summary

IMPPAT Phytochemical identifier: IMPHY005168

Phytochemical name: Epigallocatechin 3-O-cinnamate

Synonymous chemical names:
3-o-cinnamoyl-epigallocatechin

External chemical identifiers:
CID:21629801, ChEBI:175514, ZINC:ZINC000059727634

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Chemical structure information

SMILES:
O=C(O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O)/C=C/c1ccccc1

InChI:
InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/t21-,24-/m1/s1

InChIKey:
GQGIIUWXMCBYIJ-UMMIVNDFSA-N

DeepSMILES:
O=CO[C@@H]CccO)cccc6O[C@@H]%10cccO)ccc6)O))O)))))))))O))))))))/C=C/cccccc6

Functional groups:
c/C=C/C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1Cc2ccccc2OC1c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2CCCCC2OC1C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.801

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Chemical structure download