Summary

IMPPAT Phytochemical identifier: IMPHY013513

Phytochemical name: Theaflavin-3'-O-gallate

Synonymous chemical names:
theaflavin-3'-o-gallate

External chemical identifiers:
CID:71307578

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Chemical structure information

SMILES:
Oc1cc2O[C@H](C3CCC(=O)c4c(C3)c(cc(c4O)O)[C@H]3Oc4cc(O)cc(c4C[C@H]3O)O)[C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C36H32O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-13(1-2-21(31)39)34-30(12-20-23(41)7-16(38)9-29(20)49-34)51-36(48)14-4-24(42)32(46)25(43)5-14/h4-10,13,27,30,34-35,37-38,40-47H,1-3,11-12H2/t13?,27-,30-,34-,35-/m1/s1

InChIKey:
ODDFMQLXQNKFDP-TVKYVOJTSA-N

DeepSMILES:
OcccO[C@H]CCCC=O)ccC7)cccc6O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))))))[C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1C1CCC(=O)c2cccc(C3CCc4ccccc4O3)c2C1)c1ccccc1

Scaffold Graph/Node level:
OC1CCC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)CC2C1CCCC2C1CCC2CCCCC2O1

Scaffold Graph level:
CC(CC1CC2CCCCC2CC1C1CCC(C)C2CCCC(C3CCC4CCCCC4C3)C2C1)C1CCCCC1

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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: 1.629

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Chemical structure download