Compound: Theaflavine
SMILES: O=c1c(O)c2c(O)c(O)cc(c2cc(c1)[C@H]3Oc4c(c(O)cc(c4)O)C[C@H]3O)[C@H]5Oc6c(c(O)cc(c6)O)C[C@H]5O
InChIKey: IPMYMEWFZKHGAX-ZKSIBHASSA-N
Synonyms: Theaflavine, 4670-05-7, (-)-Theaflavin, DTXSID40196916, 1,8-Bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one, 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one, CHEBI:136609, 1IA46M0D13, 1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one, 5H-Benzocyclohepten-5-one, 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-3,4,6-trihydroxy-, Theaflavins, 3,4,5-trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulen-6-one, RefChem:932909, DTXCID80119407, 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, 3,4,6-trihydroxy-2,8-bis((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo(7)annulen-5-one, Theaflavin, MFCD03427500, Spectrum_000527, SpecPlus_000296, THEAFLAVINE [MI], Spectrum2_001765, Spectrum3_000698, Spectrum4_001488, Spectrum5_000195, SCHEMBL19551, SCHEMBL19552, BSPBio_002455, KBioGR_002095, KBioSS_001007, SPECTRUM200111, DivK1c_006392, SPBio_001629, Theaflavin, analytical standard, SCHEMBL29779739, IPMYMEWFZKHGAX-ZKSIBHASSA-, KBio1_001336, KBio2_001007, KBio2_003575, KBio2_006143, KBio3_001675, CCG-38815, AKOS016009349, EBC-442043, SDCCGMLS-0066962.P001, NCGC00178645-01, AS-77138, NS00122617, 3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-5-one, 3,4,5-TRIHYDROXY-1,8-BIS((2R,3R)-3,5,7-TRIHYDROXY-2-CHROMANYL)-6-BENZO(7)ANNULENONE, 3,4,5-Trihydroxy-1,8-bis(2R,3R)(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-6H-benzo[7]annulen-6-one, 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one, 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one, 3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one, 3,4,6-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-5-one, 5H-BENZOCYCLOHEPTEN-5-ONE, 1,8-BIS((2R,3R)-3,5,7-TRIHYDROXY-2H-1-BENZOPYRAN-2-YL)-3,4,6-TRIHYDROXY, InChI=1/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
Theoretical properties:
molecular_formula: C29H24O12
molecular_weight: 564.5 g/mol
exact_mass: 564.12677620 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 2
heavy_atom_count: 41
topological_polar_surface_area: 218 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 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.
chebi: A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2<i>R</i>,3<i>R</i>)-3,5,7-trihydroxy-3,4-dihydro-2<em>H</em>-chromen-2-yl groups. It is the main red pigment in black tea.
chembl: THEAFLAVIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.