Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005291

Phytochemical name: Epigallocatechin gallate

Synonymous chemical names:
epigallocatechin-3-gallate, (+)-epigallocatechin-gallate, Epigallocatechin gallate,(-)-, Epigallocatechin-3-gallate,, egcg, (-)-epigallocatechin-3-0-gallate, (-)-epigallocatechin-3-gallate, (-)-epigallocatechin 3-gallate, (-)-epigallocatechin-3-o-gallate, Epigallocatechin-3-O-gallate,(-)-, epigallocatechin gallate, (-)-epigallocatechin gallate, (-)-epigallocatechin 3-o-gallate, (-)-epigallocatechin 3-gallate (egcg)

External chemical identifiers:
CID:CID_65064, ChEMBL:CHEMBL297453, ChEBI:CHEBI:4806, ZINC:ZINC000003870412, FDASRS:BQM438CTEL, SureChEMBL:SCHEMBL35258, MolPort-001-741-358

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

InChIKey:
WMBWREPUVVBILR-WIYYLYMNSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O

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

Link to spectral information:
MSBNK-RIKEN-PR306221, MSBNK-RIKEN-PR302580, MSBNK-RIKEN-PR302586, MSBNK-RIKEN-PR302592, MSBNK-RIKEN-PR302598, MSBNK-RIKEN-PR302604, MSBNK-RIKEN-PR302610, MSBNK-RIKEN-PR302616, MSBNK-RIKEN-PR306209, MSBNK-RIKEN-PR306215, MSBNK-RIKEN-PR306263, MSBNK-RIKEN-PR306239, MSBNK-RIKEN-PR306245, MSBNK-RIKEN-PR306251, MSBNK-RIKEN-PR306257, MSBNK-RIKEN-PR302574, MSBNK-RIKEN-PR306269, MSBNK-RIKEN-PR306275, MSBNK-RIKEN-PR308799, MSBNK-RIKEN-PR310494, MSBNK-Univ_Toyama-TY000083, MSBNK-RIKEN-PR306233, MSBNK-RIKEN-PR302568, MSBNK-RIKEN-PR306227, MSBNK-RIKEN-PR302556, MSBNK-RIKEN-PR302562, MSBNK-BGC_Munich-RP017901, MSBNK-BGC_Munich-RP017903, MSBNK-BGC_Munich-RP017911, MSBNK-BGC_Munich-RP017912, MSBNK-BGC_Munich-RP017913, MSBNK-BS-BS003896, MSBNK-BS-BS003897, MSBNK-BS-BS003898, MSBNK-BS-BS003899, MSBNK-BS-BS003900, MSBNK-BGC_Munich-RP017902, MSBNK-LCSB-LU080801, MSBNK-BS-BS003901, MSBNK-LCSB-LU080855, MSBNK-LCSB-LU080854, MSBNK-LCSB-LU080853, MSBNK-LCSB-LU080856, MSBNK-LCSB-LU080851, MSBNK-LCSB-LU080804, MSBNK-LCSB-LU080803, MSBNK-LCSB-LU080852, MSBNK-RIKEN-PR302550

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1

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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: 1.65

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Chemical structure download