13-Methyltetradecanamide
| Internal ID | 857557d2-292d-405e-b2a8-9f05500066ea |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | 13-methyltetradecanamide |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCC(=O)N |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCC(=O)N |
| InChI | InChI=1S/C15H31NO/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H2,16,17) |
| InChI Key | ZMLQVXILYPDTDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H31NO |
| Molecular Weight | 241.41 g/mol |
| Exact Mass | 241.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| Bacillamidin F |
| 64317-64-2 |
| SCHEMBL1057693 |
| DTXSID70598929 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7063 | 70.63% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6177 | 61.77% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9805 | 98.05% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6517 | 65.17% |
| P-glycoprotein inhibitior | - | 0.9142 | 91.42% |
| P-glycoprotein substrate | - | 0.8690 | 86.90% |
| CYP3A4 substrate | - | 0.6792 | 67.92% |
| CYP2C9 substrate | + | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.9822 | 98.22% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.9157 | 91.57% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.8461 | 84.61% |
| CYP2C8 inhibition | - | 0.9965 | 99.65% |
| CYP inhibitory promiscuity | - | 0.8953 | 89.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.7108 | 71.08% |
| Eye corrosion | + | 0.4540 | 45.40% |
| Eye irritation | + | 0.8568 | 85.68% |
| Skin irritation | - | 0.5834 | 58.34% |
| Skin corrosion | - | 0.8095 | 80.95% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5288 | 52.88% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.9147 | 91.47% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5039 | 50.39% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7372 | 73.72% |
| Acute Oral Toxicity (c) | III | 0.7928 | 79.28% |
| Estrogen receptor binding | - | 0.8065 | 80.65% |
| Androgen receptor binding | - | 0.9138 | 91.38% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | - | 0.7933 | 79.33% |
| Aromatase binding | - | 0.7822 | 78.22% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9865 | 98.65% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6476 | 64.76% |
| Fish aquatic toxicity | - | 0.4155 | 41.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.63% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.48% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.99% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.13% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.75% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.61% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.21% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.34% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.28% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.47% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 19597144 |
| LOTUS | LTS0064396 |
| wikiData | Q82494744 |