Gallocatechin-(4alpha->8)-epicatechin
PubChem CID: 11527214
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| Compound Synonyms | Gallocatechin-(4alpha->8)-epicatechin, 79199-56-7, (+)-gallocatechin-(4alpha->8)-(-)-epicatechin, (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-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, CHEBI:75666, Gallocatechin(4a->8)epicatechin, DTXSID401101499, Q27145461, (2R,2'R,3S,3'R,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol, (2R,2a(2)R,3S,3a(2)R,4S)-2a(2)-(3,4-Dihydroxyphenyl)-3,3a(2),4,4a(2)-tetrahydro-2-(3,4,5-trihydroxyphenyl)[4,8a(2)-bi-2H-1-benzopyran]-3,3a(2),5,5a(2),7,7a(2)-hexol, (2R,3S,4S)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Description | Isolated from Camellia sinensis assamica (Assam tea). Gallocatechin-(4alpha->8)-epicatechin is found in tea and broad bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-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 |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C30H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYDDITZPGFXQSD-QKFRQTJPSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.328 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.026 |
| Synonyms | Gallocatechin-(4alpha->8)-epicatechin, Gallocatechin(4a->8)epicatechin, Gallocatechin-(4a->8)-epicatechin, Gallocatechin-(4α->8)-epicatechin, (+)-Gallocatechin-(4a->8)-(-)-epicatechin, (+)-Gallocatechin-(4α->8)-(-)-epicatechin |
| Compound Name | Gallocatechin-(4alpha->8)-epicatechin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| 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 |
| Esol | -5.007378255813956 |
| 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/t21-,25+,27+,28-,29-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](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 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all