2-Acetamidohexadec-11-en-3-yl acetate
| Internal ID | f9ba6e24-d5d8-4474-a756-2119a1ff5b51 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 2-acetamidohexadec-11-en-3-yl acetate |
| SMILES (Canonical) | CCCCC=CCCCCCCCC(C(C)NC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCCCC=CCCCCCCCC(C(C)NC(=O)C)OC(=O)C |
| 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/h8-9,17,20H,5-7,10-16H2,1-4H3,(H,21,22) |
| InChI Key | STBFZRMOGBUGJO-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 | 5.70 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.6634 | 66.34% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6403 | 64.03% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8834 | 88.34% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7241 | 72.41% |
| P-glycoprotein inhibitior | - | 0.4336 | 43.36% |
| P-glycoprotein substrate | - | 0.6901 | 69.01% |
| CYP3A4 substrate | + | 0.5341 | 53.41% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.6793 | 67.93% |
| CYP2C9 inhibition | - | 0.6507 | 65.07% |
| CYP2C19 inhibition | - | 0.5636 | 56.36% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.5068 | 50.68% |
| CYP2C8 inhibition | - | 0.9362 | 93.62% |
| CYP inhibitory promiscuity | + | 0.6656 | 66.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9545 | 95.45% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.8340 | 83.40% |
| Skin corrosion | - | 0.9768 | 97.68% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7896 | 78.96% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5297 | 52.97% |
| skin sensitisation | - | 0.9027 | 90.27% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8143 | 81.43% |
| Acute Oral Toxicity (c) | III | 0.7455 | 74.55% |
| Estrogen receptor binding | - | 0.6903 | 69.03% |
| Androgen receptor binding | - | 0.7479 | 74.79% |
| Thyroid receptor binding | - | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | - | 0.6575 | 65.75% |
| Aromatase binding | - | 0.8289 | 82.89% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.9488 | 94.88% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6562 | 65.62% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 98.33% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.63% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.01% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.60% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.29% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.14% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.61% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.18% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.00% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.77% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.64% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.35% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.49% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.39% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.25% | 95.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.74% | 87.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.62% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.11% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.62% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.78% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.33% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.20% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.68% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85249953 |
| LOTUS | LTS0120630 |
| wikiData | Q105260115 |