Theaflavin-3-gallate

C36H28O16CAS 30462-34-1716.60 g/mol

Open in Covalent MOL file
OOHOOHOHOOHOOHOHOOHOHHOHOHO
AlcoholEsterEtherPhenol

Properties

Molecular formula
C36H28O16
Molar mass
716.60 g/mol
Exact mass
716.1377 Da
logP
3.19Crippen estimate
Polar surface area
284.4 Ų
H-bond donors / acceptors
11 / 16
Rotatable bonds
4
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
30462-34-1
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1
InChIKey
KMJPKUVSXFVQGZ-WQLSNUALSA-N
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

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Names and synonyms

12 names
  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2-[1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2α(2R*,3R*),3α]]-
  • Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3,5,7-trihydroxy-2-chromanyl)-5H-benzocyclohepten-5-one
  • Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-5H-benzocyclohepten-5-one
  • Theaflavin monogallate
  • Theaflavin 3-gallate
  • Theaflavin monogallate A
  • (-)-Theaflavin monogallate A
  • Theaflavin 2A
  • Theaflavin 2
  • Theaflavin 3-O-gallate
  • TF2A

Work with Theaflavin-3-gallate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Theaflavin 330462-35-290 % similar Theaflavin4670-05-777 % similar (-)-Gallocatechin gallate4233-96-970 % similar Tea extract84650-60-270 % similar Epigallocatechin gallate989-51-570 % similar Epicatechin gallate1257-08-563 % similar (-)-Catechin gallate130405-40-263 % similar (-)-Gallocatechin3371-27-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Theaflavin 3′-gallate28543-07-9

Elsewhere

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