4-[(5R,6E)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione
| Internal ID | ec6c320a-aeda-4077-9f80-07ea6ee97eb2 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 4-[(5R,6E)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione |
| SMILES (Canonical) | CC(C=C(C)C=C)C(=O)CCCC1CC(=O)NC(=O)C1 |
| SMILES (Isomeric) | C[C@H](/C=C(\C)/C=C)C(=O)CCCC1CC(=O)NC(=O)C1 |
| InChI | InChI=1S/C16H23NO3/c1-4-11(2)8-12(3)14(18)7-5-6-13-9-15(19)17-16(20)10-13/h4,8,12-13H,1,5-7,9-10H2,2-3H3,(H,17,19,20)/b11-8+/t12-/m1/s1 |
| InChI Key | HXVGNHDNCOEZLJ-JATZPVMKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO3 |
| Molecular Weight | 277.36 g/mol |
| Exact Mass | 277.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[(5R,6E)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-5r6e-57-dimethyl-4-oxonona-68-dienylpiperidine-26-dione.jpg "2D Structure of 4-[(5R,6E)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.6608 | 66.08% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7461 | 74.61% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7424 | 74.24% |
| P-glycoprotein inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein substrate | - | 0.6694 | 66.94% |
| CYP3A4 substrate | + | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.7855 | 78.55% |
| CYP2C19 inhibition | - | 0.7056 | 70.56% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.7565 | 75.65% |
| CYP2C8 inhibition | - | 0.8825 | 88.25% |
| CYP inhibitory promiscuity | - | 0.8515 | 85.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6349 | 63.49% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.8479 | 84.79% |
| Skin irritation | - | 0.7091 | 70.91% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6966 | 69.66% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7998 | 79.98% |
| Acute Oral Toxicity (c) | III | 0.6832 | 68.32% |
| Estrogen receptor binding | + | 0.8270 | 82.70% |
| Androgen receptor binding | - | 0.7438 | 74.38% |
| Thyroid receptor binding | - | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | - | 0.6034 | 60.34% |
| Aromatase binding | - | 0.8213 | 82.13% |
| PPAR gamma | + | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.8528 | 85.28% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5166 | 51.66% |
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 | 97.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.52% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.39% | 94.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.03% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.54% | 91.19% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.39% | 97.63% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.64% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.39% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.74% | 98.03% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.52% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.68% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.20% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.51% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.79% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.63% | 91.24% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.43% | 85.11% |
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| PubChem | 163190985 |
| LOTUS | LTS0002972 |
| wikiData | Q105035159 |