[5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 4657307
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Description | Constituent of black tea and commercial oolong tea. Theaflavin 3-gallate is found in tea, german camomile, and peppermint. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, P0DMM9 |
| Iupac Name | [5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C36H28O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMJPKUVSXFVQGZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Theaflavin 3-gallate, Theaflavin 3-O-gallate, Theaflavin gallate, Theaflavin monogallate a, Neotheaflavin 3-gallic acid, 5,7-Dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Theaflavin 3-gallic acid |
| Compound Name | [5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 716.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.705837107692311 |
| 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) |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid C-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all