4-[(2E,5R,6E)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione
| Internal ID | cb71fa15-58bc-48bd-a4b1-b1d990af40ad |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 4-[(2E,5R,6E)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21NO3/c1-4-11(2)8-12(3)14(18)7-5-6-13-9-15(19)17-16(20)10-13/h4-5,7-8,12-13H,1,6,9-10H2,2-3H3,(H,17,19,20)/b7-5+,11-8+/t12-/m1/s1 |
| InChI Key | NADLNGOJVWPKBY-ZMSRLBAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21NO3 |
| Molecular Weight | 275.34 g/mol |
| Exact Mass | 275.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[(2E,5R,6E)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-2e5r6e-57-dimethyl-4-oxonona-268-trienylpiperidine-26-dione.jpg "2D Structure of 4-[(2E,5R,6E)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.7564 | 75.64% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7310 | 73.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5926 | 59.26% |
| P-glycoprotein inhibitior | - | 0.9248 | 92.48% |
| P-glycoprotein substrate | - | 0.6945 | 69.45% |
| CYP3A4 substrate | + | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8981 | 89.81% |
| CYP3A4 inhibition | - | 0.7547 | 75.47% |
| CYP2C9 inhibition | - | 0.7939 | 79.39% |
| CYP2C19 inhibition | - | 0.7268 | 72.68% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.8650 | 86.50% |
| CYP2C8 inhibition | - | 0.9330 | 93.30% |
| CYP inhibitory promiscuity | - | 0.8549 | 85.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8313 | 83.13% |
| Carcinogenicity (trinary) | Non-required | 0.6300 | 63.00% |
| Eye corrosion | - | 0.9532 | 95.32% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | - | 0.7386 | 73.86% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6808 | 68.08% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6852 | 68.52% |
| Acute Oral Toxicity (c) | III | 0.6820 | 68.20% |
| Estrogen receptor binding | + | 0.7943 | 79.43% |
| Androgen receptor binding | - | 0.5693 | 56.93% |
| Thyroid receptor binding | - | 0.6142 | 61.42% |
| Glucocorticoid receptor binding | - | 0.4826 | 48.26% |
| Aromatase binding | - | 0.6410 | 64.10% |
| PPAR gamma | + | 0.5932 | 59.32% |
| Honey bee toxicity | - | 0.8227 | 82.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8307 | 83.07% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.05% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.95% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.36% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.01% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.99% | 88.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.69% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.21% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.64% | 85.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.06% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.68% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.88% | 85.31% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.63% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.44% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.32% | 95.89% |
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 | 163190323 |
| LOTUS | LTS0097576 |
| wikiData | Q105176182 |