Epigallocatechin-(4beta->8)-catechin
PubChem CID: 13831061
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| Compound Synonyms | Epigallocatechin-(4beta->8)-catechin, SCHEMBL19424170, Epigallocatechin(4b->8)catechin, CHEBI:169487, 2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Description | Isolated from Hordeum vulgare (barley) grains and Pinus sylvestris (Scotch pine). Epigallocatechin-(4beta->8)-catechin is found in barley and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C30H26O13 |
| Inchi Key | ZYDDITZPGFXQSD-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Epigallocatechin-(4beta->8)-catechin, Epigallocatechin(4b->8)catechin, Gallocatechin(4a->8)catechin, Prodelphinidin C, Epigallocatechin-(4b->8)-catechin, Epigallocatechin-(4β->8)-catechin |
| Compound Name | Epigallocatechin-(4beta->8)-catechin |
| Kingdom | Organic compounds |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 594.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Corylus Avellana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all