2-Acetamidohexadec-15-en-3-yl acetate
| Internal ID | f3ed58e2-d519-4eea-9ab7-77352d66d906 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 2-acetamidohexadec-15-en-3-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H37NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h5,17,20H,1,6-16H2,2-4H3,(H,21,22) |
| InChI Key | PEBBXNXPEPIZPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H37NO3 |
| Molecular Weight | 339.50 g/mol |
| Exact Mass | 339.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9546 | 95.46% |
| Caco-2 | - | 0.5147 | 51.47% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7762 | 77.62% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8486 | 84.86% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7410 | 74.10% |
| P-glycoprotein inhibitior | - | 0.6148 | 61.48% |
| P-glycoprotein substrate | - | 0.7584 | 75.84% |
| CYP3A4 substrate | + | 0.5398 | 53.98% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.6533 | 65.33% |
| CYP2C9 inhibition | - | 0.7073 | 70.73% |
| CYP2C19 inhibition | - | 0.6894 | 68.94% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.6709 | 67.09% |
| CYP2C8 inhibition | - | 0.9487 | 94.87% |
| CYP inhibitory promiscuity | - | 0.5098 | 50.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.6307 | 63.07% |
| Eye corrosion | - | 0.9528 | 95.28% |
| Eye irritation | - | 0.8515 | 85.15% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7736 | 77.36% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5434 | 54.34% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7719 | 77.19% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8467 | 84.67% |
| Acute Oral Toxicity (c) | III | 0.8121 | 81.21% |
| Estrogen receptor binding | - | 0.6331 | 63.31% |
| Androgen receptor binding | - | 0.8564 | 85.64% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | - | 0.5557 | 55.57% |
| Aromatase binding | - | 0.6667 | 66.67% |
| PPAR gamma | + | 0.6469 | 64.69% |
| Honey bee toxicity | - | 0.8374 | 83.74% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5538 | 55.38% |
| Fish aquatic toxicity | + | 0.9360 | 93.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.68% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.79% | 97.21% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 91.26% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.41% | 89.34% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.37% | 92.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.97% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.34% | 97.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.84% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.50% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.61% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.08% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.47% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.03% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.76% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.65% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85274427 |
| LOTUS | LTS0061558 |
| wikiData | Q105206853 |