Summary
SMILES: Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)OInChI: InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1InChIKey: LSHVYAFMTMFKBA-TZIWHRDSSA-N
DeepSMILES: OcccO)ccc6)O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O
Scaffold Graph/Node/Bond level: O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1
Functional groups: cC(=O)OC; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavan-3-ols
Synonymous chemical names:(-)-epicatechin 3-gallate, (-)-epicatechin 3-o-gallate, (-)-epicatechin gallate, (-)-epicatechin-3-gallate, (-)-epicatechin-3-o-gallate, (-)-epicatechin-gallate, epicatechin gallate,(-)-, l-epicatechin gallate
External chemical identifiers:CID:107905; ChEMBL:CHEMBL36327; ChEBI:70255; ZINC:ZINC000003978503; FDASRS:92587OVD8Z; SureChEMBL:SCHEMBL39047; MolPort-001-740-964
Chemical structure download