ent-Epicatechin-(4alpha->8)-ent-epicatechin 3,3'-digallate
| Internal ID | 18b98ca9-76d7-4418-b3d6-5ef66fd19fbb |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-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)OC(=O)C8=CC(=C(C(=C8)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)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| InChI | InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2 |
| InChI Key | KTLUHRSHFRODPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H34O20 |
| Molecular Weight | 882.70 g/mol |
| Exact Mass | 882.16434347 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | 4.70 |
| ent-Epicatechin-(4alpha->8)-ent-epicatechin 3,3'-digallate |
| 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 | 99.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.97% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 95.34% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.23% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.02% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 89.36% | 96.37% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.24% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.08% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.89% | 97.53% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.66% | 83.82% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.57% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.51% | 99.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.14% | 98.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.21% | 95.78% |
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 |
| Camellia sinensis |
| Elaphoglossum yungense |
| Garcinia subelliptica |
| Moringa oleifera |
| Pyrola asarifolia subsp. asarifolia |
| Quercus robur |
| Rhodiola semenovii |
| Rumex acetosa |
| PubChem | 12795893 |
| LOTUS | LTS0147581 |
| wikiData | Q105030740 |