[7,7-Dichloro-1-[1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[3-acetyloxy-4-(butanoylamino)-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
| Internal ID | e2a12a6f-5c19-4a76-9a76-745184c17e7e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [7,7-dichloro-1-[1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[3-acetyloxy-4-(butanoylamino)-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H55Cl2N3O12S2/c1-10-12-30(46)41-24(15-20(2)3)29(53-23(7)44)16-31(47)52-17-27(45)33-42-26(19-56-33)37(50)54-28(13-11-14-38(8,39)40)22(6)35(48)55-32(21(4)5)34-43-25(18-57-34)36(49)51-9/h18-22,24,27-29,32,45H,10-17H2,1-9H3,(H,41,46) |
| InChI Key | YUYKAWWLMZGIMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H55Cl2N3O12S2 |
| Molecular Weight | 880.90 g/mol |
| Exact Mass | 879.2604219 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of [7,7-Dichloro-1-[1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[3-acetyloxy-4-(butanoylamino)-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bb9551e0-860a-11ee-a14a-65c5bb602244.jpg "2D Structure of [7,7-Dichloro-1-[1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[3-acetyloxy-4-(butanoylamino)-6-methylheptanoyl]oxy-1-hydroxyethyl]-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.60% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.86% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.24% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.14% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.64% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.34% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.04% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.39% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.39% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.18% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.98% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.21% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.92% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.22% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.10% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.06% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.27% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.47% | 100.00% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 83.45% | 93.85% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.06% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.65% | 90.71% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.41% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.24% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.11% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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 | 73006128 |
| LOTUS | LTS0125591 |
| wikiData | Q104202114 |