2-Heptyl butyrate
| Internal ID | cda1063d-ad23-41c5-b563-cc40894c9eed |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | heptan-2-yl butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3 |
| InChI Key | GTKUPJHQSAPWLL-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C11H22O2 |
| Molecular Weight | 186.29 g/mol |
| Exact Mass | 186.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.70 |
| 39026-94-3 |
| heptan-2-yl butanoate |
| 2-Heptyl butanoate |
| Butanoic acid, 1-methylhexyl ester |
| heptan-2-yl butyrate |
| HEPTAN 2-YL BUTYRATE |
| 1-Methylhexyl butyrate |
| FEMA No. 3981 |
| (+/-)-Heptan-2-yl butyrate |
| Heptan-2-yl butyrate, (+/-)- |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.74% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.66% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.15% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.98% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.87% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.39% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.31% | 93.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.51% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.03% | 92.08% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.41% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.31% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.65% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.10% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 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.
| Musa × paradisiaca |
| PubChem | 529496 |
| LOTUS | LTS0081117 |
| wikiData | Q27274645 |