[4,9-Dimethyl-7,8-dioxo-1,6-di(propan-2-yl)dibenzo-p-dioxin-2-yl] 3-methylbutanoate
| Internal ID | f859c007-c342-4fad-b950-aae1e101dd6a |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [4,9-dimethyl-7,8-dioxo-1,6-di(propan-2-yl)dibenzo-p-dioxin-2-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1=CC(=C(C2=C1OC3=C(C(=O)C(=O)C(=C3O2)C)C(C)C)C(C)C)OC(=O)CC(C)C |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1OC3=C(C(=O)C(=O)C(=C3O2)C)C(C)C)C(C)C)OC(=O)CC(C)C |
| InChI | InChI=1S/C25H30O6/c1-11(2)9-17(26)29-16-10-14(7)22-24(18(16)12(3)4)31-23-15(8)20(27)21(28)19(13(5)6)25(23)30-22/h10-13H,9H2,1-8H3 |
| InChI Key | VDZOKZMPYBBGLJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [4,9-Dimethyl-7,8-dioxo-1,6-di(propan-2-yl)dibenzo-p-dioxin-2-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/49-dimethyl-78-dioxo-16-dipropan-2-yldibenzo-p-dioxin-2-yl-3-methylbutanoate.jpg "2D Structure of [4,9-Dimethyl-7,8-dioxo-1,6-di(propan-2-yl)dibenzo-p-dioxin-2-yl] 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.28% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.20% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.15% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.38% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.84% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.70% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.39% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.82% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.00% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.98% | 93.18% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.47% | 99.15% |
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.
| Plectranthus ecklonii |
| PubChem | 21576879 |
| LOTUS | LTS0233662 |
| wikiData | Q105284461 |