methyl 4-[(2R,5S)-5-[(3E,11Z)-12-bromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate
| Internal ID | 6b35770e-34f8-47cf-830b-2452b27c4c95 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4-[(2R,5S)-5-[(3E,11Z)-12-bromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31BrO3/c1-24-21(23)15-12-14-20-17-16-19(25-20)13-10-8-6-4-2-3-5-7-9-11-18-22/h6,8,11,18-20H,2-5,7,9,12,14-17H2,1H3/b8-6+,18-11-/t19-,20-/m1/s1 |
| InChI Key | ATHZZRJFORDQAQ-FXBCZMGQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H31BrO3 |
| Molecular Weight | 411.40 g/mol |
| Exact Mass | 410.14566 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of methyl 4-[(2R,5S)-5-[(3E,11Z)-12-bromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-2r5s-5-3e11z-12-bromododeca-311-dien-1-ynyloxolan-2-ylbutanoate.jpg "2D Structure of methyl 4-[(2R,5S)-5-[(3E,11Z)-12-bromododeca-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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.10% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.15% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.99% | 89.76% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.39% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.96% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.87% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.16% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.14% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.11% | 97.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.04% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.57% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.11% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.17% | 92.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.98% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.69% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.98% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.20% | 95.17% |
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.
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| There are no matching plants. |
| PubChem | 16658854 |
| LOTUS | LTS0097067 |
| wikiData | Q104918433 |