Octyl 2-methylbutyrate
| Internal ID | b36ed312-96a2-4ce6-be49-d3978c7ebf2a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | octyl 2-methylbutanoate |
| SMILES (Canonical) | CCCCCCCCOC(=O)C(C)CC |
| SMILES (Isomeric) | CCCCCCCCOC(=O)C(C)CC |
| InChI | InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3 |
| InChI Key | BCOJVEMHTBSAOE-UHFFFAOYSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C13H26O2 |
| Molecular Weight | 214.34 g/mol |
| Exact Mass | 214.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.90 |
| Octyl 2-methylbutanoate |
| 29811-50-5 |
| Butanoic acid, 2-methyl-, octyl ester |
| Butyric acid, 2-methyl-, octyl ester |
| FEMA No. 3604 |
| Ent 33625 |
| n-Octyl 2-methyl butyrate |
| UNII-GY247262WX |
| GY247262WX |
| octyl 2-methyl-butanoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 96.88% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.91% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.19% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.05% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.62% | 92.86% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.33% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.14% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.11% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.06% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.02% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.55% | 89.92% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.04% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.94% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.41% | 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.
| Anthemis aciphylla |
| PubChem | 520455 |
| LOTUS | LTS0099817 |
| wikiData | Q21547157 |