Methyl 4-[5-(12,12-dibromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate
| Internal ID | 276ffa60-5592-4cce-9da9-b421aaf465f8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4-[5-(12,12-dibromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate |
| SMILES (Canonical) | COC(=O)CCCC1CCC(O1)C#CC=CCCCCCCC=C(Br)Br |
| SMILES (Isomeric) | COC(=O)CCCC1CCC(O1)C#CC=CCCCCCCC=C(Br)Br |
| InChI | InChI=1S/C21H30Br2O3/c1-25-21(24)15-11-13-19-17-16-18(26-19)12-9-7-5-3-2-4-6-8-10-14-20(22)23/h5,7,14,18-19H,2-4,6,8,10-11,13,15-17H2,1H3 |
| InChI Key | AIIDCWNEJSWFIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30Br2O3 |
| Molecular Weight | 490.30 g/mol |
| Exact Mass | 490.05412 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[5-(12,12-dibromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-5-1212-dibromododeca-311-dien-1-ynyloxolan-2-ylbutanoate.jpg "2D Structure of Methyl 4-[5-(12,12-dibromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.01% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.63% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.88% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.64% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.48% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.00% | 92.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.90% | 96.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.47% | 97.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.36% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.72% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.71% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.69% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.33% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.93% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.13% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.09% | 95.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.65% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.55% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.25% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162930323 |
| LOTUS | LTS0107698 |
| wikiData | Q104912803 |