[3,4,5-Trihydroxy-6-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 0f8b53ef-d847-4aa0-8188-11e07c5a7f66 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O |
| InChI | InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(29)32-20-17(27)16(26)15(25)13(31-20)7-30-18(28)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-27H,7H2 |
| InChI Key | BHSFXHMEMNALHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O12 |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-4-hydroxybenzoyloxyoxan-2-ylmethyl-345-trihydroxybenzoate.jpg "2D Structure of [3,4,5-Trihydroxy-6-(4-hydroxybenzoyl)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 | 98.78% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.58% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.80% | 95.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.62% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.36% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.65% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.17% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.80% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.61% | 94.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.50% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.18% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.91% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.47% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.18% | 85.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.92% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.87% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.53% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.87% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.32% | 95.89% |
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.
| Melaleuca ericifolia |
| PubChem | 14428083 |
| LOTUS | LTS0080156 |
| wikiData | Q104936196 |