Methyl 4-(2-acetyl-4-oxotridec-1-enyl)-6-propylpyridine-3-carboxylate
| Internal ID | ee4f9ae9-feb0-43d7-9e97-7c327b277fbb |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | methyl 4-(2-acetyl-4-oxotridec-1-enyl)-6-propylpyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO4/c1-5-7-8-9-10-11-12-14-23(28)17-20(19(3)27)15-21-16-22(13-6-2)26-18-24(21)25(29)30-4/h15-16,18H,5-14,17H2,1-4H3 |
| InChI Key | SLLJMDBREKHLTJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO4 |
| Molecular Weight | 415.60 g/mol |
| Exact Mass | 415.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.5899 | 58.99% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8047 | 80.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8481 | 84.81% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8889 | 88.89% |
| P-glycoprotein inhibitior | + | 0.7165 | 71.65% |
| P-glycoprotein substrate | + | 0.5919 | 59.19% |
| CYP3A4 substrate | + | 0.5962 | 59.62% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.7008 | 70.08% |
| CYP2C9 inhibition | - | 0.6632 | 66.32% |
| CYP2C19 inhibition | + | 0.5315 | 53.15% |
| CYP2D6 inhibition | - | 0.8392 | 83.92% |
| CYP1A2 inhibition | - | 0.5311 | 53.11% |
| CYP2C8 inhibition | + | 0.7508 | 75.08% |
| CYP inhibitory promiscuity | + | 0.6153 | 61.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6736 | 67.36% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8650 | 86.50% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8423 | 84.23% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6056 | 60.56% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5776 | 57.76% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5677 | 56.77% |
| Acute Oral Toxicity (c) | III | 0.6201 | 62.01% |
| Estrogen receptor binding | - | 0.5369 | 53.69% |
| Androgen receptor binding | - | 0.5112 | 51.12% |
| Thyroid receptor binding | - | 0.6103 | 61.03% |
| Glucocorticoid receptor binding | + | 0.6315 | 63.15% |
| Aromatase binding | + | 0.6410 | 64.10% |
| PPAR gamma | + | 0.5513 | 55.13% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7810 | 78.10% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.24% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.50% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.23% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.55% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.99% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.14% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.09% | 92.08% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.89% | 89.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.85% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.95% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.94% | 92.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.46% | 97.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.02% | 93.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.40% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.06% | 94.42% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.51% | 87.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.84% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
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 | 163078135 |
| LOTUS | LTS0214436 |
| wikiData | Q105255403 |