6-Nonenamide, 8-methyl-, (E)-
| Internal ID | b91de6c3-9ab3-4232-80d8-80b5488718fa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | 8-methylnon-6-enamide |
| SMILES (Canonical) | CC(C)C=CCCCCC(=O)N |
| SMILES (Isomeric) | CC(C)C=CCCCCC(=O)N |
| InChI | InChI=1S/C10H19NO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,11,12) |
| InChI Key | YXENPUXPUOBZON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H19NO |
| Molecular Weight | 169.26 g/mol |
| Exact Mass | 169.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 144018-70-2 |
| 8-methyl-6-nonenoamide |
| SCHEMBL4903668 |
| DTXSID20338251 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7895 | 78.95% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8962 | 89.62% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein substrate | - | 0.9447 | 94.47% |
| CYP3A4 substrate | - | 0.7157 | 71.57% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.9541 | 95.41% |
| CYP2C9 inhibition | - | 0.8775 | 87.75% |
| CYP2C19 inhibition | - | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.7027 | 70.27% |
| CYP2C8 inhibition | - | 0.9893 | 98.93% |
| CYP inhibitory promiscuity | - | 0.8099 | 80.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5987 | 59.87% |
| Eye corrosion | - | 0.7296 | 72.96% |
| Eye irritation | + | 0.5419 | 54.19% |
| Skin irritation | - | 0.5679 | 56.79% |
| Skin corrosion | - | 0.8214 | 82.14% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6952 | 69.52% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9262 | 92.62% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5851 | 58.51% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.7721 | 77.21% |
| Estrogen receptor binding | - | 0.9466 | 94.66% |
| Androgen receptor binding | - | 0.9283 | 92.83% |
| Thyroid receptor binding | - | 0.7521 | 75.21% |
| Glucocorticoid receptor binding | - | 0.6908 | 69.08% |
| Aromatase binding | - | 0.7846 | 78.46% |
| PPAR gamma | - | 0.7992 | 79.92% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7902 | 79.02% |
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 | 95.80% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.00% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.13% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.46% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.84% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.55% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.43% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.71% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.32% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.41% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.60% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 547889 |
| LOTUS | LTS0275516 |
| wikiData | Q82106529 |