2,4-Dimethyl-3-oxonon-4-enamide
| Internal ID | 902d9c17-303a-497c-bda1-9417b3572526 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | 2,4-dimethyl-3-oxonon-4-enamide |
| SMILES (Canonical) | CCCCC=C(C)C(=O)C(C)C(=O)N |
| SMILES (Isomeric) | CCCCC=C(C)C(=O)C(C)C(=O)N |
| InChI | InChI=1S/C11H19NO2/c1-4-5-6-7-8(2)10(13)9(3)11(12)14/h7,9H,4-6H2,1-3H3,(H2,12,14) |
| InChI Key | JZDUBTRQFFMDRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H19NO2 |
| Molecular Weight | 197.27 g/mol |
| Exact Mass | 197.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 60.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7688 | 76.88% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3903 | 39.03% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.7618 | 76.18% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9218 | 92.18% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.7768 | 77.68% |
| CYP3A4 substrate | - | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.9139 | 91.39% |
| CYP2C9 inhibition | - | 0.7430 | 74.30% |
| CYP2C19 inhibition | - | 0.7937 | 79.37% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | + | 0.5404 | 54.04% |
| CYP2C8 inhibition | - | 0.9684 | 96.84% |
| CYP inhibitory promiscuity | - | 0.7393 | 73.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.4337 | 43.37% |
| Eye corrosion | - | 0.9145 | 91.45% |
| Eye irritation | - | 0.5368 | 53.68% |
| Skin irritation | - | 0.6796 | 67.96% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5347 | 53.47% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5949 | 59.49% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6229 | 62.29% |
| Acute Oral Toxicity (c) | III | 0.7133 | 71.33% |
| Estrogen receptor binding | - | 0.8150 | 81.50% |
| Androgen receptor binding | - | 0.6233 | 62.33% |
| Thyroid receptor binding | - | 0.7481 | 74.81% |
| Glucocorticoid receptor binding | - | 0.7552 | 75.52% |
| Aromatase binding | - | 0.7971 | 79.71% |
| PPAR gamma | - | 0.5618 | 56.18% |
| Honey bee toxicity | - | 0.9801 | 98.01% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5302 | 53.02% |
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 | 93.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.60% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.05% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.43% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.24% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.23% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.33% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.84% | 92.86% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.18% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.06% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.97% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.04% | 97.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.42% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.08% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.57% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.04% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.44% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162816225 |
| LOTUS | LTS0255574 |
| wikiData | Q104170023 |