N-(2-oxooxolan-3-yl)tetradeca-2,7-dienamide
| Internal ID | bf76f970-2981-42b1-a151-10d36f1448d0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-(2-oxooxolan-3-yl)tetradeca-2,7-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,12-13,16H,2-6,9-11,14-15H2,1H3,(H,19,20) |
| InChI Key | TYHKFWFVACFWKK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H29NO3 |
| Molecular Weight | 307.40 g/mol |
| Exact Mass | 307.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.6588 | 65.88% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6241 | 62.41% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5832 | 58.32% |
| P-glycoprotein inhibitior | - | 0.7072 | 70.72% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.5437 | 54.37% |
| CYP2C9 substrate | - | 0.8187 | 81.87% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.8512 | 85.12% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.7821 | 78.21% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.7678 | 76.78% |
| CYP2C8 inhibition | - | 0.7159 | 71.59% |
| CYP inhibitory promiscuity | - | 0.8314 | 83.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.5997 | 59.97% |
| Skin irritation | - | 0.7291 | 72.91% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8433 | 84.33% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4581 | 45.81% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | - | 0.5590 | 55.90% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5303 | 53.03% |
| Glucocorticoid receptor binding | + | 0.5830 | 58.30% |
| Aromatase binding | - | 0.5832 | 58.32% |
| PPAR gamma | + | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.9816 | 98.16% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8575 | 85.75% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 96.22% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.27% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.20% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.93% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.43% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.92% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.91% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.69% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.49% | 89.34% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75082392 |
| LOTUS | LTS0264905 |
| wikiData | Q104197947 |