Theaflavin
3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
Molecular Identity
Theaflavin
3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
PubChem CID: 135403798
Theaflavin is a biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has a role as an antioxidant, an antibacterial agent, a chelator, a radiation protective agent and a plant metabolite. It is a polyphenol and a biflavonoid.
2D Structure
Properties
C29H24O12
Molecular Formula
564.50
Molecular Weight
g/mol
564.1268
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
218
TPSA
May have limited oral absorption
9
H-Bond Donors
12
H-Bond Acceptors
1060
Complexity
SMILES
Canonical SMILES
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)OIsomeric SMILES
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)OSynonyms(20)
Theaflavine4670-05-7(-)-TheaflavinTheaflavinsDTXSID401969161,8-Bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-oneCHEBI:1366091IA46M0D131,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one5H-Benzocyclohepten-5-one, 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-3,4,6-trihydroxy-3,4,5-trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulen-6-oneRefChem:932909DTXCID801194073,4,6-trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulen-5-one
Data from PubChem (NCBI)
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