[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 130b6400-804b-48b8-8318-dc0ef2431254 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@]2([C@@H]([C@H](O[C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O |
| InChI | InChI=1S/C20H20O14/c21-5-13-16(28)20(31,6-32-17(29)7-1-9(22)14(26)10(23)2-7)19(33-13)34-18(30)8-3-11(24)15(27)12(25)4-8/h1-4,13,16,19,21-28,31H,5-6H2/t13-,16-,19-,20-/m1/s1 |
| InChI Key | YLVZUMVQGWGBQX-SFNSOECISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O14 |
| Molecular Weight | 484.40 g/mol |
| Exact Mass | 484.08530531 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e45f7d70-86a3-11ee-acff-0be1f791a8cd.jpg "2D Structure of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl]methyl 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 | 99.07% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.01% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.32% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.64% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.43% | 96.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.54% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.95% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.63% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.20% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.83% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.54% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.21% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.04% | 95.93% |
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.
| Castanea crenata |
| PubChem | 163022993 |
| LOTUS | LTS0051650 |
| wikiData | Q105350338 |