Acetyl Octanoate
| Internal ID | a22774ba-10a9-49a6-b2eb-7714bf576eb9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | acetyl octanoate |
| SMILES (Canonical) | CCCCCCCC(=O)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCC(=O)OC(=O)C |
| InChI | InChI=1S/C10H18O3/c1-3-4-5-6-7-8-10(12)13-9(2)11/h3-8H2,1-2H3 |
| InChI Key | ADCQBLMDYBHFGK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H18O3 |
| Molecular Weight | 186.25 g/mol |
| Exact Mass | 186.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.90 |
| B96Q4683ST |
| Acetic acid octanoic acid-anhydride |
| Octanoic acid, anhydride with acetic acid |
| UNII-B96Q4683ST |
| 18698-50-5 |
| SCHEMBL50589 |
| 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 | 95.79% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.18% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.41% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.56% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.48% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.59% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.18% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.40% | 97.21% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.20% | 82.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.50% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.62% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.07% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.03% | 92.50% |
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.
| Mandragora officinarum |
| PubChem | 11309950 |
| LOTUS | LTS0080229 |
| wikiData | Q105091217 |