Pentyl 3-methylbutanoate
| Internal ID | 20be10db-c6c3-4d3a-975d-e989fdc9f039 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | pentyl 3-methylbutanoate |
| SMILES (Canonical) | CCCCCOC(=O)CC(C)C |
| SMILES (Isomeric) | CCCCCOC(=O)CC(C)C |
| InChI | InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3 |
| InChI Key | QURFFFCYNQXLCU-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C10H20O2 |
| Molecular Weight | 172.26 g/mol |
| Exact Mass | 172.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Pentyl isovalerate |
| 25415-62-7 |
| Amyl isovalerate |
| Butanoic acid, 3-methyl-, pentyl ester |
| 1-Pentyl isovalerate |
| n-Amyl isovalerate |
| Pentyl 3-methylbutyrate |
| Isovaleric acid, pentyl ester |
| pentyl isopentanoate |
| AI3-33587 |
| 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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.23% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.64% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.49% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.15% | 87.45% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.24% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.56% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.61% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.51% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.57% | 98.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.49% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.58% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.10% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.08% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.78% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
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.
| Capsicum annuum |
| Chrysanthemum morifolium |
| Humulus lupulus |
| Vitex negundo |
| PubChem | 95978 |
| NPASS | NPC115937 |
| LOTUS | LTS0032227 |
| wikiData | Q27161914 |