Theaflavin

C29H24O12CAS 4670-05-7564.50 g/mol

Open in Covalent MOL file
OOHOHOOHOHOHOOHOHOHOH
AlcoholEtherPhenol

Properties

Molecular formula
C29H24O12
Molar mass
564.50 g/mol
Exact mass
564.1268 Da
Melting point
237–240 °C (decomposes)
logP
2.21Crippen estimate
Polar surface area
217.6 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
2
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
4670-05-7
SMILES
O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChIKey
IPMYMEWFZKHGAX-ZKSIBHASSA-N
InChI
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

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Names and synonyms

8 names
  • 5H-Benzocyclohepten-5-one, 1,8-bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-
  • Theaflavine
  • 5H-Benzocyclohepten-5-one, 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-
  • 5H-Benzocyclohepten-5-one, 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-, [2R-[2α(2R*,3R*),3α]]-
  • 1,8-Bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5H-benzocyclohepten-5-one
  • (-)-Theaflavin
  • Theaflavin 1
  • Xiayie

Work with Theaflavin

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-3-gallate30462-34-177 % similar Theaflavin 3′-gallate28543-07-976 % similar (-)-Gallocatechin3371-27-569 % similar Gallocatechol970-73-069 % similar Epigallocatechin970-74-169 % similar Theaflavin 330462-35-267 % similar Catechin154-23-456 % similar (-)-Catechol18829-70-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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