Theaflavin 3′-gallate

C36H28O16CAS 28543-07-9716.60 g/mol

Open in Covalent MOL file
OOOHHOOOHOHOHOOHOOHOHOHOHOH
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
28543-07-9
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)cc12)c1cc(O)c(O)c(O)c1
InChIKey
GPLOTACQBREROW-WQLSNUALSA-N
InChI
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)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

9 names
  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[8-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-5H-benzocyclohepten-5-one
  • Benzoic acid, 3,4,5-trihydroxy-, 2-[8-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2α(2R*,3R*),3α]]-
  • 5H-Benzocyclohepten-5-one, 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-, monogallate
  • Theaflavin monogallate B
  • Theaflavin 2B
  • TF2B
  • Theaflavin-3′-O-gallate
  • Theaflavin 3'-gallate

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 330462-35-291 % similar Theaflavin4670-05-776 % similar (-)-Gallocatechin gallate4233-96-968 % similar Tea extract84650-60-268 % similar Epigallocatechin gallate989-51-568 % similar Epicatechin gallate1257-08-562 % similar (-)-Catechin gallate130405-40-262 % similar (-)-Gallocatechin3371-27-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Theaflavin-3-gallate30462-34-1

Elsewhere

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