Gallocatechin gallate
PubChem CID: 5276890
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| Compound Synonyms | Gallocatechin gallate, 5127-64-0, (+)-Gallocatechin gallate, (+)-Gallocatechol gallate, (+)-Gallocatechin-3-o-gallate, UNII-0C056HB16M, gallocatechin-3-gallate, Gallocatechin 3-O-gallate, Gallic acid, ester with gallocatechol, 0C056HB16M, [(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, CHEMBL126079, CHEBI:156284, Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-trans)-, (2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, (2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, GALLOCATECHIN 3-GALLATE, 3-Galloylgallocatechin, Gallocatechin-3-O-gallate, (+)-Gallocatechin 3-O-gallate, SCHEMBL10198783, DTXSID701336201, GCG, (-)-GALLOCATECHIN-3-GALLATE, BDBM50135168, LMPK12020120, AKOS026670211, FS-8798, FG166941, CS-0135850, NS00094558, Q5519120, [(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate, 3,4,5-Trihydroxy-benzoic acid (2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxy-phenyl)-chroman-3-yl ester |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Description | Gallocatechin gallate (GCG) is the ester of gallocatechin and gallic acid and a type of catechin. It is an epimer of epigallocatechin gallate (EGCG). [Wikipedia]. Gallocatechin 3-gallate is found in many foods, some of which are common walnut, peanut, almond, and common hazelnut. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P56817 |
| Iupac Name | [(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Target Id | NPT740 |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Molecular Formula | C22H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMBWREPUVVBILR-GHTZIAJQSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -3.987 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.943 |
| Synonyms | (+)-Gallocatechin 3-O-gallate, 3-Galloylgallocatechin, 3,3',4',5,5',7-Hexahydroxyflavan, (2R,3S)-form, 3-O-(3,4,5-Trihydroxybenzoyl), Gallocatechin 3-gallate, Gallocatechin 3-O-gallate, (+)-Gallocatechin-3-O-gallate, (+)-Gallocatechol gallate, (2R,3S)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, (+)-Gallocatechin-3-O-gallic acid, (+)-Gallocatechol gallic acid, (2R,3S)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Gallocatechin 3-O-gallic acid, Gallocatechin gallate, Gallocatechin-3-gallate, Gallocatechin 3-gallic acid |
| Compound Name | Gallocatechin gallate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.558661363636364 |
| Inchi | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechin gallates |
- 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 Carya Illinoinensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corylus Avellana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hamamelis Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all