ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate
PubChem CID: 12795889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate, 3-Galloylprocyanidin B1, Procyanidin B2-3'-O-gallate, CHEBI:186526, Procyanidin dimer B1 3-O-gallate, C37H30O16, 8-(3-galloyloxy-3',4',5,7-tetrahydroxyflavan-4-yl)-3,3',4',5,7-pentahydroxyflavan, [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Description | Isolated from Sanguisorba officinalis (burnet bloodwort). Procyanidin B3 3-gallate is found in tea and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Proanthocyanidins |
| Molecular Formula | C37H30O16 |
| Inchi Key | BXWABJPTCUDBMM-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-Galloylprocyanidin B3, Procyanidin B3 3-gallate, ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate, 3'-Galloylprocyanidin B4, Procyanidin B4 3-gallate, 3-Galloylprocyanidin B1, Procyanidin dimer B1 3-gallate, Procyanidin dimer B1 3-O-gallate, ent-Epicatechin-(4a->8)-ent-epicatechin 3-gallate, ent-Epicatechin-(4a->8)-ent-epicatechin 3-gallic acid, ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallic acid, ent-Epicatechin-(4α->8)-ent-epicatechin 3-gallate, ent-Epicatechin-(4α->8)-ent-epicatechin 3-gallic acid, 3-Galloylprocyanidin b1, Procyanidin dimer b1 3-O-gallate, 2-(3,4-Dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid |
| Substituent Name | Proanthocyanidin, Bi- and polyflavonoid skeleton, Catechin gallate, Catechin, Hydroxyflavonoid, Flavan-3-ol, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, Flavan, Galloyl ester, Gallic acid or derivatives, 1-benzopyran, Benzopyran, Chromane, Benzoate ester, Pyrogallol derivative, Benzylether, Benzoic acid or derivatives, Benzenetriol, Resorcinol, 1,2-diphenol, Benzoyl, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Secondary alcohol, Polyol, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate |
| Kingdom | Organic compounds |
| Exact Mass | 730.153 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 730.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 730.6 |
| 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/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all