(E)-N-(2-methylpropyl)oct-2-enamide
| Internal ID | 6d71c38a-f8d5-4b0d-900a-c6d2441b31d2 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | (E)-N-(2-methylpropyl)oct-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+ |
| InChI Key | XCQXXZNWAPMVBK-CMDGGOBGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H23NO |
| Molecular Weight | 197.32 g/mol |
| Exact Mass | 197.177964357 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.7961 | 79.61% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4052 | 40.52% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8136 | 81.36% |
| P-glycoprotein inhibitior | - | 0.9544 | 95.44% |
| P-glycoprotein substrate | - | 0.7947 | 79.47% |
| CYP3A4 substrate | - | 0.6075 | 60.75% |
| CYP2C9 substrate | - | 0.6146 | 61.46% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.9547 | 95.47% |
| CYP2C9 inhibition | - | 0.7523 | 75.23% |
| CYP2C19 inhibition | - | 0.8350 | 83.50% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.5304 | 53.04% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.6527 | 65.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5729 | 57.29% |
| Eye corrosion | - | 0.6164 | 61.64% |
| Eye irritation | - | 0.5679 | 56.79% |
| Skin irritation | - | 0.6367 | 63.67% |
| Skin corrosion | - | 0.8107 | 81.07% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6490 | 64.90% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7406 | 74.06% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7070 | 70.70% |
| Acute Oral Toxicity (c) | III | 0.7314 | 73.14% |
| Estrogen receptor binding | - | 0.8674 | 86.74% |
| Androgen receptor binding | - | 0.6649 | 66.49% |
| Thyroid receptor binding | - | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | - | 0.7423 | 74.23% |
| Aromatase binding | - | 0.7002 | 70.02% |
| PPAR gamma | - | 0.5894 | 58.94% |
| Honey bee toxicity | - | 0.9854 | 98.54% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5913 | 59.13% |
| Fish aquatic toxicity | + | 0.8194 | 81.94% |
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 | 97.97% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.43% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.97% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.23% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.19% | 89.63% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.71% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.10% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.66% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.63% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.32% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.92% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.83% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.24% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.01% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.36% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.42% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.75% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.25% | 90.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.33% | 97.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.00% | 96.67% |
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 | 14188010 |
| LOTUS | LTS0260437 |
| wikiData | Q105325360 |