Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000386

Phytochemical name: Epigallocatechin

Synonymous chemical names:
Epigallocatechol, (-)-, epigallocatechin (-), catechin, gallo, epi, (-), epigallocatechin, Epigallocatechol, Epigallocatechin, l-, Epigallocatechin,(-)-, Epigallocatechol, l-, (-)-epi-gallo-catechol, epigallocatechol, gallocatechin, epi (-), Epigallocatechin,, (-)-epigallocatechol, (-)-epigallocatechin, Epigallocatechin, epigallo catechin

External chemical identifiers:
CID:CID_72277, ChEMBL:CHEMBL47386, ChEBI:CHEBI:42255, ZINC:ZINC000003870336, FDASRS:7Z197MG6QL, SureChEMBL:SCHEMBL19553, MolPort-003-665-790

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Chemical structure information

SMILES:
Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O

InChI:
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

InChIKey:
XMOCLSLCDHWDHP-IUODEOHRSA-N

DeepSMILES:
OcccO[C@H]cccO)ccc6)O))O)))))[C@@H]Cc6cc%10)O))))O

Functional groups:
cO, cOC, CO

Link to spectral information:
MSBNK-NaToxAq-NA001651, MSBNK-NaToxAq-NA001769, MSBNK-NaToxAq-NA001653, MSBNK-NaToxAq-NA001652, MSBNK-NaToxAq-NA001650, MSBNK-NaToxAq-NA001518, MSBNK-NaToxAq-NA001517, MSBNK-NaToxAq-NA001516, MSBNK-NaToxAq-NA001515, MSBNK-NaToxAq-NA001770, MSBNK-NaToxAq-NA001649, MSBNK-NaToxAq-NA001771, MSBNK-NaToxAq-NA001900, MSBNK-NaToxAq-NA001773, MSBNK-NaToxAq-NA001896, MSBNK-NaToxAq-NA001897, MSBNK-NaToxAq-NA001898, MSBNK-NaToxAq-NA001899, MSBNK-NaToxAq-NA001393, MSBNK-NaToxAq-NA002125, MSBNK-NaToxAq-NA002126, MSBNK-NaToxAq-NA002127, MSBNK-NaToxAq-NA002128, MSBNK-NaToxAq-NA002129, MSBNK-Osaka_Univ-OUF00224, MSBNK-NaToxAq-NA001772, MSBNK-NaToxAq-NA001392, MSBNK-NaToxAq-NA001514, MSBNK-NaToxAq-NA001390, MSBNK-BS-BS003949, MSBNK-BS-BS003950, MSBNK-BS-BS003951, MSBNK-BS-BS003952, MSBNK-NaToxAq-NA001391, MSBNK-MetaboLights-ML000151, MSBNK-NaToxAq-NA000883, MSBNK-NaToxAq-NA000884, MSBNK-NaToxAq-NA000885, MSBNK-NaToxAq-NA000886, MSBNK-NaToxAq-NA001013, MSBNK-NaToxAq-NA001014, MSBNK-NaToxAq-NA001015, MSBNK-MetaboLights-ML000101, MSBNK-NaToxAq-NA001017, MSBNK-NaToxAq-NA001389, MSBNK-NaToxAq-NA001263, MSBNK-NaToxAq-NA001262, MSBNK-NaToxAq-NA001016, MSBNK-NaToxAq-NA001260, MSBNK-NaToxAq-NA001261, MSBNK-NaToxAq-NA001141, MSBNK-NaToxAq-NA001140, MSBNK-NaToxAq-NA001139, MSBNK-NaToxAq-NA001138, MSBNK-NaToxAq-NA001137, MSBNK-NaToxAq-NA001259

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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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: 2.272

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Chemical structure download