Summary

IMPPAT Phytochemical identifier: IMPHY004847

Phytochemical name: Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester

Synonymous chemical names:
epicatechin(4beta¡ú8)epigallocatechin 3-o-gallate, epigallocatechin (4beta->8)- epigallocatechin-3-o-gallate ester

External chemical identifiers:
CID:442678, ChEBI:4807, ZINC:ZINC000008234331

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1

InChIKey:
LQQNPVZIFKLQPE-RGOYVLDUSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O

Functional groups:
CO, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2cccc(C3CC(c4ccccc4)Oc4ccccc43)c2OC1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCC(C3CC(C4CCCCC4)OC4CCCCC43)C2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC(C3CC(C4CCCCC4)CC4CCCCC43)C2CC1C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.785

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Chemical structure download