[7,7-Dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carboxylate
| Internal ID | c1bee741-eac0-4c59-897f-9af992c4efe1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [7,7-dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carboxylate |
| SMILES (Canonical) | CC(C(CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)C(CO)O)C(=O)OC(C2=NC(=CS2)C(=O)OC)C(C)(C)O |
| SMILES (Isomeric) | CC(C(CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)C(CO)O)C(=O)OC(C2=NC(=CS2)C(=O)OC)C(C)(C)O |
| InChI | InChI=1S/C24H32Cl2N2O9S2/c1-12(20(31)37-17(23(2,3)34)19-28-13(10-39-19)21(32)35-5)16(7-6-8-24(4,25)26)36-22(33)14-11-38-18(27-14)15(30)9-29/h10-12,15-17,29-30,34H,6-9H2,1-5H3 |
| InChI Key | FQAXEPWBFFKCAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32Cl2N2O9S2 |
| Molecular Weight | 627.60 g/mol |
| Exact Mass | 626.0926283 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [7,7-Dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b727f000-854d-11ee-8540-8d332fefb089.jpg "2D Structure of [7,7-Dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.11% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.79% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.06% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.15% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.58% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.22% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.11% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.20% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.36% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.73% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.31% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.07% | 90.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.34% | 87.45% |
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.
| There are no matching plants. |
| PubChem | 162822374 |
| LOTUS | LTS0206901 |
| wikiData | Q104166669 |