(3-Oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl) 3-methylbutanoate
| Internal ID | 7199b14a-ed1f-49c4-8741-60455b2570d8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl) 3-methylbutanoate |
| SMILES (Canonical) | CCC(=O)C(CC=CC#CC1=CC=CS1)OC(=O)CC(C)C |
| SMILES (Isomeric) | CCC(=O)C(CC=CC#CC1=CC=CS1)OC(=O)CC(C)C |
| InChI | InChI=1S/C18H22O3S/c1-4-16(19)17(21-18(20)13-14(2)3)11-7-5-6-9-15-10-8-12-22-15/h5,7-8,10,12,14,17H,4,11,13H2,1-3H3 |
| InChI Key | XGQZFEXJNDNMRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O3S |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.12896573 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
| 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 | 97.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.25% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.29% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.48% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.49% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.23% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.29% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.05% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.51% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.12% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.74% | 100.00% |
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.
| Cota tinctoria |
| PubChem | 162916072 |
| LOTUS | LTS0079409 |
| wikiData | Q105327769 |