ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate
| Internal ID | f169542a-f69f-4406-ad89-66b50df28559 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| 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 |
| SMILES (Canonical) | 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 |
| SMILES (Isomeric) | 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 |
| 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 |
| InChI Key | BXWABJPTCUDBMM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H30O16 |
| Molecular Weight | 730.60 g/mol |
| Exact Mass | 730.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | 3.50 |
| 3-Galloylprocyanidin B1 |
| CHEBI:186526 |
| Procyanidin dimer B1 3-O-gallate |
| 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 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.67% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.96% | 83.82% |
| CHEMBL3194 | P02766 | Transthyretin | 94.37% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.82% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.31% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.39% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.01% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.51% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.02% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.93% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.34% | 96.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.07% | 97.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.36% | 96.37% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.40% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.36% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Byrsonima crassifolia |
| Hamamelis virginiana |
| Hibiscus cannabinus |
| Quercus miyagii |
| Sanguisorba officinalis |
| Vitis vinifera |
| PubChem | 12795889 |
| LOTUS | LTS0268871 |
| wikiData | Q104948555 |