7-methyl-N-(2-oxopiperidin-3-yl)octa-2,4-dienamide
| Internal ID | 7cf1c4ea-cb0c-4e14-9cbe-7253ee15fd51 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 7-methyl-N-(2-oxopiperidin-3-yl)octa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22N2O2/c1-11(2)7-4-3-5-9-13(17)16-12-8-6-10-15-14(12)18/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,15,18)(H,16,17) |
| InChI Key | GBPBWMOXNYOSIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22N2O2 |
| Molecular Weight | 250.34 g/mol |
| Exact Mass | 250.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.5947 | 59.47% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6309 | 63.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7466 | 74.66% |
| P-glycoprotein inhibitior | - | 0.9701 | 97.01% |
| P-glycoprotein substrate | - | 0.6253 | 62.53% |
| CYP3A4 substrate | + | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 0.6642 | 66.42% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.9255 | 92.55% |
| CYP2C9 inhibition | - | 0.8925 | 89.25% |
| CYP2C19 inhibition | - | 0.7970 | 79.70% |
| CYP2D6 inhibition | - | 0.9627 | 96.27% |
| CYP1A2 inhibition | - | 0.9477 | 94.77% |
| CYP2C8 inhibition | - | 0.9071 | 90.71% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6713 | 67.13% |
| Eye corrosion | - | 0.9569 | 95.69% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4063 | 40.63% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6953 | 69.53% |
| Acute Oral Toxicity (c) | III | 0.6825 | 68.25% |
| Estrogen receptor binding | - | 0.8149 | 81.49% |
| Androgen receptor binding | - | 0.6699 | 66.99% |
| Thyroid receptor binding | - | 0.6238 | 62.38% |
| Glucocorticoid receptor binding | - | 0.6015 | 60.15% |
| Aromatase binding | + | 0.6443 | 64.43% |
| PPAR gamma | - | 0.5138 | 51.38% |
| Honey bee toxicity | - | 0.9520 | 95.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.6647 | 66.47% |
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 | 95.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.87% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.78% | 96.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.41% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.37% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.95% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.35% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.80% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.32% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.24% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.16% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.84% | 98.59% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.84% | 96.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.42% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.69% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.00% | 92.62% |
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 | 162907743 |
| LOTUS | LTS0220941 |
| wikiData | Q104167025 |