[(2R,3R,4R,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 396d4215-83dc-4d1b-95fa-bb110660144e |
| 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)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@]([C@@H](O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| InChI | InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18-,22-,26-,27-/m1/s1 |
| InChI Key | KCQFLGUEZXYOER-KQBVCUEBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H24O18 |
| Molecular Weight | 636.50 g/mol |
| Exact Mass | 636.09626391 g/mol |
| Topological Polar Surface Area (TPSA) | 311.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c7587080-8683-11ee-9edb-651853b3dfbf.jpg "2D Structure of [(2R,3R,4R,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-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 | 99.11% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.51% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.73% | 83.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.96% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 89.93% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.01% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.97% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.31% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.41% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.08% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.90% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.53% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.45% | 97.09% |
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.
| Caryocar villosum |
| Castanea crenata |
| Cercidiphyllum japonicum |
| Hamamelis virginiana |
| PubChem | 102157672 |
| LOTUS | LTS0078401 |
| wikiData | Q105138886 |