Summary

IMPPAT Phytochemical identifier: IMPHY005824

Phytochemical name: Benzoic acid, 3,4,5-trimethoxy-, diester with 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one

Synonymous chemical names:
theaflavin digallate

External chemical identifiers:
CID:5748168

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Chemical structure information

SMILES:
Oc1cc2OC([C@@H](Cc2c(c1)O)O)c1cc2c(cc(c(c2c(c(=O)c1)O)OC(=O)c1cc(O)c(c(c1)O)O)O)[C@H]1Oc2cc(OC(=O)c3cc(O)c(c(c3)O)O)cc(c2C[C@H]1O)O

InChI:
InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1

InChIKey:
TUJOKWPTOVJHLY-JBJHRQGLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1ccc2c(c1)OC(c1ccc(OC(=O)c3ccccc3)c3cc(=O)cc(C4CCc5ccccc5O4)cc13)CC2)c1ccccc1

Scaffold Graph/Node level:
OC1CC(C2CCC3CCCCC3O2)CC2C(C1)C(OC(O)C1CCCCC1)CCC2C1CCC2CCC(OC(O)C3CCCCC3)CC2O1

Scaffold Graph level:
CC1CC(C2CCC3CCCCC3C2)CC2C(C3CCC4CCC(CC(C)C5CCCCC5)CC4C3)CCC(CC(C)C3CCCCC3)C2C1

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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: 1.081

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Chemical structure download