Ethyl 4-(2-acetyl-4-oxonon-1-enyl)-6-prop-1-enylpyridine-3-carboxylate
| Internal ID | a58aa633-57d3-43af-b86f-9aec9561dc22 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | ethyl 4-(2-acetyl-4-oxonon-1-enyl)-6-prop-1-enylpyridine-3-carboxylate |
| SMILES (Canonical) | CCCCCC(=O)CC(=CC1=C(C=NC(=C1)C=CC)C(=O)OCC)C(=O)C |
| SMILES (Isomeric) | CCCCCC(=O)CC(=CC1=C(C=NC(=C1)C=CC)C(=O)OCC)C(=O)C |
| InChI | InChI=1S/C22H29NO4/c1-5-8-9-11-20(25)14-17(16(4)24)12-18-13-19(10-6-2)23-15-21(18)22(26)27-7-3/h6,10,12-13,15H,5,7-9,11,14H2,1-4H3 |
| InChI Key | VKRRVUCFOHUBRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29NO4 |
| Molecular Weight | 371.50 g/mol |
| Exact Mass | 371.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6803 | 68.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9012 | 90.12% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9528 | 95.28% |
| P-glycoprotein inhibitior | + | 0.7621 | 76.21% |
| P-glycoprotein substrate | - | 0.5386 | 53.86% |
| CYP3A4 substrate | + | 0.6074 | 60.74% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8986 | 89.86% |
| CYP3A4 inhibition | + | 0.6496 | 64.96% |
| CYP2C9 inhibition | + | 0.5700 | 57.00% |
| CYP2C19 inhibition | + | 0.6970 | 69.70% |
| CYP2D6 inhibition | - | 0.8549 | 85.49% |
| CYP1A2 inhibition | + | 0.6356 | 63.56% |
| CYP2C8 inhibition | + | 0.7038 | 70.38% |
| CYP inhibitory promiscuity | + | 0.7737 | 77.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5941 | 59.41% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9789 | 97.89% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8626 | 86.26% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8130 | 81.30% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5057 | 50.57% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4949 | 49.49% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | - | 0.6271 | 62.71% |
| Androgen receptor binding | + | 0.5581 | 55.81% |
| Thyroid receptor binding | + | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.5950 | 59.50% |
| PPAR gamma | + | 0.6565 | 65.65% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6518 | 65.18% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.86% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.61% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.22% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.27% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.58% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.82% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.05% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.42% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.78% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.75% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.07% | 92.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.37% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.31% | 93.56% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.65% | 96.47% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.28% | 94.42% |
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| PubChem | 75992759 |
| LOTUS | LTS0159083 |
| wikiData | Q104199552 |