9-[5-(3-methylbutanoylcarbamoyl)-4-oxo-1H-pyridin-2-yl]nona-2,4,8-trienoic acid
| Internal ID | 33e245fa-8084-4f31-a536-3aae5ffa1bc9 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides |
| IUPAC Name | 9-[5-(3-methylbutanoylcarbamoyl)-4-oxo-1H-pyridin-2-yl]nona-2,4,8-trienoic acid |
| SMILES (Canonical) | CC(C)CC(=O)NC(=O)C1=CNC(=CC1=O)C=CCCC=CC=CC(=O)O |
| SMILES (Isomeric) | CC(C)CC(=O)NC(=O)C1=CNC(=CC1=O)C=CCCC=CC=CC(=O)O |
| InChI | InChI=1S/C20H24N2O5/c1-14(2)11-18(24)22-20(27)16-13-21-15(12-17(16)23)9-7-5-3-4-6-8-10-19(25)26/h4,6-10,12-14H,3,5,11H2,1-2H3,(H,21,23)(H,25,26)(H,22,24,27) |
| InChI Key | IBYSWVIXXYFGCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24N2O5 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 9-[5-(3-methylbutanoylcarbamoyl)-4-oxo-1H-pyridin-2-yl]nona-2,4,8-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9-5-3-methylbutanoylcarbamoyl-4-oxo-1h-pyridin-2-ylnona-248-trienoic-acid.jpg "2D Structure of 9-[5-(3-methylbutanoylcarbamoyl)-4-oxo-1H-pyridin-2-yl]nona-2,4,8-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8661 | 86.61% |
| Caco-2 | - | 0.7114 | 71.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7502 | 75.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.7824 | 78.24% |
| P-glycoprotein inhibitior | - | 0.4703 | 47.03% |
| P-glycoprotein substrate | - | 0.5980 | 59.80% |
| CYP3A4 substrate | + | 0.5402 | 54.02% |
| CYP2C9 substrate | + | 0.5890 | 58.90% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.8402 | 84.02% |
| CYP2C9 inhibition | - | 0.8281 | 82.81% |
| CYP2C19 inhibition | - | 0.8604 | 86.04% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8275 | 82.75% |
| CYP2C8 inhibition | - | 0.7810 | 78.10% |
| CYP inhibitory promiscuity | - | 0.8892 | 88.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.6447 | 64.47% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | - | 0.8158 | 81.58% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7178 | 71.78% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5895 | 58.95% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5712 | 57.12% |
| Acute Oral Toxicity (c) | III | 0.5978 | 59.78% |
| Estrogen receptor binding | - | 0.6035 | 60.35% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | + | 0.5949 | 59.49% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5953 | 59.53% |
| Honey bee toxicity | - | 0.9178 | 91.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4939 | 49.39% |
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 | 95.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.32% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.28% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.12% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.95% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.29% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.17% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.27% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.95% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.02% | 89.50% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.93% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.72% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.90% | 95.71% |
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 | 162873949 |
| LOTUS | LTS0099250 |
| wikiData | Q104168603 |