2-Acetamidohexadec-9-en-3-yl acetate
| Internal ID | 5f7d47b8-e663-4849-9645-20b9dcc2ca61 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 2-acetamidohexadec-9-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/h10-11,17,20H,5-9,12-16H2,1-4H3,(H,21,22) |
| InChI Key | XFKUKRSLWIGTIC-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 | + | 0.7058 | 70.58% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6403 | 64.03% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8743 | 87.43% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5727 | 57.27% |
| P-glycoprotein inhibitior | + | 0.6405 | 64.05% |
| P-glycoprotein substrate | - | 0.6972 | 69.72% |
| CYP3A4 substrate | + | 0.5369 | 53.69% |
| 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 | - | 0.9289 | 92.89% |
| 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 | - | 0.8883 | 88.83% |
| Skin irritation | - | 0.8340 | 83.40% |
| Skin corrosion | - | 0.9768 | 97.68% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8510 | 85.10% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| 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 | + | 0.7800 | 78.00% |
| Acute Oral Toxicity (c) | III | 0.7455 | 74.55% |
| Estrogen receptor binding | - | 0.7478 | 74.78% |
| Androgen receptor binding | - | 0.7479 | 74.79% |
| Thyroid receptor binding | - | 0.4935 | 49.35% |
| Glucocorticoid receptor binding | - | 0.5174 | 51.74% |
| Aromatase binding | - | 0.7698 | 76.98% |
| PPAR gamma | + | 0.5468 | 54.68% |
| Honey bee toxicity | - | 0.9507 | 95.07% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7375 | 73.75% |
| 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 | 98.19% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.00% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.06% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.89% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.52% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.74% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.23% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.34% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.15% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.82% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.74% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.17% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.75% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.64% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.84% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.35% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.24% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.60% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.33% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.54% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.45% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.99% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.81% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.78% | 82.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.61% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85290210 |
| LOTUS | LTS0230622 |
| wikiData | Q105327079 |