Summary

IMPPAT Phytochemical identifier: IMPHY005089

Phytochemical name: Theaflavin monogallates

Synonymous chemical names:
theaflavin monogallate a, theaflavin monogallates

External chemical identifiers:
CID:169167, ChEMBL:CHEMBL3039319, ZINC:ZINC000003978504, SureChEMBL:SCHEMBL16909926, MolPort-044-831-687

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Chemical structure information

SMILES:
Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc2c(cc(c(c2c(c(=O)c1)O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O

InChI:
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1

InChIKey:
KMJPKUVSXFVQGZ-WQLSNUALSA-N

DeepSMILES:
OcccO[C@@H][C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccccccc6cc=O)c%11))O)))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1c1cc(=O)cc2cccc(C3CCc4ccccc4O3)c2c1)c1ccccc1

Scaffold Graph/Node level:
OC1CC2CCCC(C3CCC4CCCCC4O3)C2CC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)C1

Scaffold Graph level:
CC1CC(C2CC3CCCCC3CC2CC(C)C2CCCCC2)CC2C(CCCC2C2CCC3CCCCC3C2)C1

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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: 1.531

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Chemical structure download