9-Octadecen-12-ynoic acid, methyl ester, (9Z)-
| Internal ID | 90942877-879d-4227-bec0-807705200f6c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (Z)-octadec-9-en-12-ynoate |
| SMILES (Canonical) | CCCCCC#CCC=CCCCCCCCC(=O)OC |
| SMILES (Isomeric) | CCCCCC#CC/C=C\CCCCCCCC(=O)OC |
| InChI | InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-6,9,12-18H2,1-2H3/b11-10- |
| InChI Key | PBUBQZYMYOKABE-KHPPLWFESA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H32O2 |
| Molecular Weight | 292.50 g/mol |
| Exact Mass | 292.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.70 |
| 2907-83-7 |
| SCHEMBL2820602 |
| methyl cis-9-octadecen-12-ynoate |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.59% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.30% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.32% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.87% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.20% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.79% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.74% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.12% | 97.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.79% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.38% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.88% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.16% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.51% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.07% | 100.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 80.67% | 85.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.04% | 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.
To see more specific details click the taxa you are interested in.
| Saussurea candicans |
| PubChem | 12255551 |
| LOTUS | LTS0085520 |
| wikiData | Q105205445 |