Theaflavine
PubChem CID: 4263901
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| Compound Synonyms | Theaflavine, (-)-Theaflavin, BCP29539, LBA45114, FT30138, PD132146 |
|---|---|
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Description | Present in black tea. Isotheaflavin is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trihydroxy-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-one |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C29H24O12 |
| Inchi Key | IPMYMEWFZKHGAX-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Isotheaflavin, 1,8-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one, 9CI, Theaflavine |
| Substituent Name | Catechin, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, 1-benzopyran, Benzopyran, Chromane, Tropolone, Tropone, Resorcinol, 1,2-diphenol, Alkyl aryl ether, Benzenoid, Vinylogous acid, Secondary alcohol, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Theaflavine, (-)-Theaflavin |
| Kingdom | Organic compounds |
| Exact Mass | 564.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 564.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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) |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all