Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005351

Phytochemical name: (+)-Catechin-(4alpha->8)-(-)-epigallocatechin

Synonymous chemical names:
catechin(4alpha¡ú8)epigallocatechin

External chemical identifiers:
CID:CID_11699925, ChEBI:CHEBI:75667, ZINC:ZINC000085862081

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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)O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1

InChIKey:
YJMNEZANCYQLJR-QKFRQTJPSA-N

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

Functional groups:
cO, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1

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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: 2.092

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Chemical structure download