Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate
| Internal ID | 3b9b38f4-d293-4d95-88ba-7889f071bc21 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | [8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-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)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)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/C44H34O19/c45-20-4-1-16(2-5-20)40-42(63-44(59)19-10-30(54)38(57)31(55)11-19)36(34-26(50)12-21(46)13-32(34)60-40)35-27(51)15-24(48)22-14-33(61-43(58)18-8-28(52)37(56)29(53)9-18)39(62-41(22)35)17-3-6-23(47)25(49)7-17/h1-13,15,33,36,39-40,42,45-57H,14H2 |
| InChI Key | OLRSODFNPBNPAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H34O19 |
| Molecular Weight | 866.70 g/mol |
| Exact Mass | 866.16942885 g/mol |
| Topological Polar Surface Area (TPSA) | 334.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
| 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 | 99.60% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.92% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 95.75% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.52% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.25% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.91% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.48% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.01% | 96.37% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.00% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.88% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.08% | 99.15% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.82% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.45% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.67% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.10% | 99.35% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.16% | 97.93% |
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.
| Camellia sinensis |
| Rumex acetosa |
| PubChem | 131752746 |
| LOTUS | LTS0201440 |
| wikiData | Q105194103 |