Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000268

Phytochemical name: (-)-Epicatechin

Synonymous chemical names:
(-)-epicatechin, epicatechin, l-epicatechin, catechin,epi,(-), epicatechin,(-)-, catechin,epi (-), (-) epicatechin, (-)-epicatechol, (-)epicatechin, catechin, epi, (-), catechin,epi(-), epi-catechin (-), catechin, epi (-), catechol,epi,(-)

External chemical identifiers:
CID:CID_72276, ChEMBL:CHEMBL583912, ChEBI:CHEBI:90, ZINC:ZINC000000119988, FDASRS:34PHS7TU43, SureChEMBL:SCHEMBL19412, MolPort-001-740-232

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Chemical structure information

SMILES:
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O

InChI:
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

InChIKey:
PFTAWBLQPZVEMU-UKRRQHHQSA-N

DeepSMILES:
OcccO[C@H]cccccc6)O))O)))))[C@@H]Cc6cc%10)O))))O

Functional groups:
cO, cOC, CO

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000318, MSBNK-MPI_for_Chemical_Ecology-CE000090, MSBNK-MPI_for_Chemical_Ecology-CE000091, MSBNK-MPI_for_Chemical_Ecology-CE000092, MSBNK-Osaka_Univ-OUF00223, MSBNK-RIKEN-PR020002, MSBNK-RIKEN-PR100264, MSBNK-RIKEN-PR100689, MSBNK-RIKEN_NPDepo-NGA02845, MSBNK-RIKEN_ReSpect-PT104570, MSBNK-RIKEN_NPDepo-NGA02847, MSBNK-RIKEN_NPDepo-NGA02848, MSBNK-RIKEN_ReSpect-PM000405, MSBNK-RIKEN_ReSpect-PS045701, MSBNK-RIKEN_ReSpect-PS045702, MSBNK-RIKEN_ReSpect-PS045703, MSBNK-RIKEN_ReSpect-PS045704, MSBNK-MPI_for_Chemical_Ecology-CE000089, MSBNK-RIKEN_ReSpect-PT204570, MSBNK-RIKEN_NPDepo-NGA02846, MSBNK-MPI_for_Chemical_Ecology-CE000088, MSBNK-IPB_Halle-PB001340, MSBNK-IPB_Halle-PB006301, MSBNK-BS-BS003423, MSBNK-BS-BS003424, MSBNK-IPB_Halle-PB006302, MSBNK-BS-BS003426, MSBNK-Fiocruz-FIO00067, MSBNK-Fiocruz-FIO00068, MSBNK-Fiocruz-FIO00069, MSBNK-Fiocruz-FIO00070, MSBNK-Fiocruz-FIO00071, MSBNK-BS-BS003425, MSBNK-Fiocruz-FIO00073, MSBNK-Fiocruz-FIO00072, MSBNK-IPB_Halle-PB006281, MSBNK-IPB_Halle-PB001339, MSBNK-IPB_Halle-PB001338, MSBNK-BS-BS003427, MSBNK-Fiocruz-FIO00076, MSBNK-Fiocruz-FIO00075, MSBNK-Fiocruz-FIO00074, MSBNK-IPB_Halle-PB001337

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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: 2.304

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Chemical structure download