[(2S)-2-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] (Z)-2-methylbut-2-enoate
| Internal ID | ca4dc389-097f-4967-8669-cc474ae7b6ab |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(2S)-2-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC(C#CC1=CC=C(S1)C#CC#CC)Cl |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)OC[C@H](C#CC1=CC=C(S1)C#CC#CC)Cl |
| InChI | InChI=1S/C18H15ClO2S/c1-4-6-7-8-16-11-12-17(22-16)10-9-15(19)13-21-18(20)14(3)5-2/h5,11-12,15H,13H2,1-3H3/b14-5-/t15-/m0/s1 |
| InChI Key | KCKLGAFEWGJTHI-AGKVCYSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H15ClO2S |
| Molecular Weight | 330.80 g/mol |
| Exact Mass | 330.0481286 g/mol |
| Topological Polar Surface Area (TPSA) | 54.50 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-chloro-4-5-penta-13-diynylthiophen-2-ylbut-3-ynyl-z-2-methylbut-2-enoate.jpg "2D Structure of [(2S)-2-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] (Z)-2-methylbut-2-enoate")
| 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 | 96.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.62% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.48% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.79% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.18% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.17% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.84% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.41% | 94.08% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.66% | 86.92% |
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.
| Pluchea dioscoridis |
| PubChem | 163191081 |
| LOTUS | LTS0077778 |
| wikiData | Q105138797 |