Summary

IMPPAT Phytochemical identifier: IMPHY003315

Phytochemical name: 4'-Methyl-epigallocatechin

Synonymous chemical names:
ouratea-catechin, ouratea-catechin(3,3',5,5'7-pentahydroxy-4'-methoxy-2,3-cis-flavane)

External chemical identifiers:
CID:176920, ChEMBL:CHEMBL485460, ChEBI:70253, ZINC:ZINC000005998626, FDASRS:WM87TQ077U, SureChEMBL:SCHEMBL13099972

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Chemical structure information

SMILES:
COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O

InChI:
InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1

InChIKey:
ITDYPNOEEHONAH-UKRRQHHQSA-N

DeepSMILES:
COccO)cccc6O)))[C@H]OcccO)ccc6C[C@H]%10O))))O

Functional groups:
CO, cO, cOC

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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: 2.231

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Chemical structure download