[3,4,5-Trihydroxy-6-[[5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
| Internal ID | 99d0fa00-de18-4ce2-9993-6c5ccb59d305 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [3,4,5-trihydroxy-6-[[5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate |
| SMILES (Canonical) | C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COC(=O)C5=CC=C(C=C5)O)O)O)O |
| SMILES (Isomeric) | C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COC(=O)C5=CC=C(C=C5)O)O)O)O |
| InChI | InChI=1S/C22H26O12/c23-8-22-13-11(14(25)18(22)34-22)5-6-30-20(13)33-21-17(28)16(27)15(26)12(32-21)7-31-19(29)9-1-3-10(24)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2 |
| InChI Key | MWMWUAQALQTNGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O12 |
| Molecular Weight | 482.40 g/mol |
| Exact Mass | 482.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[[5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/22c055b0-85a7-11ee-a4b9-f39683b2dc00.jpg "2D Structure of [3,4,5-Trihydroxy-6-[[5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate")
| 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 | 95.72% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.96% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.56% | 89.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.81% | 96.61% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.01% | 94.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.00% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.21% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.18% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.11% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.91% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 82.91% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.94% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.46% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.84% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.75% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.21% | 94.62% |
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.
| Catalpa bignonioides |
| PubChem | 163021452 |
| LOTUS | LTS0085753 |
| wikiData | Q105173664 |