[3,5,6-Trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 6059d038-ad0e-4576-beee-3494eeec7747 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| InChI | InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2 |
| InChI Key | LRSHPKZSGRNHIX-UHFFFAOYSA-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 | -0.80 |
| There are no found synonyms. |
![2D Structure of [3,5,6-Trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/356-trihydroxy-4-345-trihydroxybenzoyloxyoxan-2-ylmethyl-345-trihydroxybenzoate.jpg "2D Structure of [3,5,6-Trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-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 | 98.98% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.68% | 95.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.69% | 83.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.77% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.94% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.90% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.69% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.00% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.96% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.21% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.88% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.33% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.26% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.01% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.94% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.79% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.72% | 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.
| Myrtus communis |
| Phyllagathis rotundifolia |
| Phyllanthus emblica |
| Tamarix aphylla |
| PubChem | 25055151 |
| LOTUS | LTS0194780 |
| wikiData | Q105156293 |