Monasnicotinate D
| Internal ID | dae60309-445a-4ff7-a5d1-55dedb4c20b1 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29NO4/c1-5-7-8-10-19(24)13-16(15(3)23)11-17-12-18(9-6-2)22-14-20(17)21(25)26-4/h11-12,14H,5-10,13H2,1-4H3/b16-11+ |
| InChI Key | KVMBIFZQFLOAFI-LFIBNONCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H29NO4 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| SCHEMBL2231219 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.6675 | 66.75% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8047 | 80.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7692 | 76.92% |
| P-glycoprotein inhibitior | - | 0.5270 | 52.70% |
| P-glycoprotein substrate | + | 0.5780 | 57.80% |
| CYP3A4 substrate | + | 0.5866 | 58.66% |
| 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 | + | 0.7351 | 73.51% |
| 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 | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8430 | 84.30% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5931 | 59.31% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5776 | 57.76% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5697 | 56.97% |
| Acute Oral Toxicity (c) | III | 0.6201 | 62.01% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5681 | 56.81% |
| Thyroid receptor binding | - | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.6136 | 61.36% |
| Aromatase binding | + | 0.6267 | 62.67% |
| PPAR gamma | + | 0.6152 | 61.52% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5610 | 56.10% |
| 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 | 97.91% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.65% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.45% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.99% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.72% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.06% | 94.73% |
| 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 | 87.55% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.94% | 92.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.17% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.23% | 97.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.40% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.25% | 94.42% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.26% | 93.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.84% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.38% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53252804 |
| LOTUS | LTS0271070 |
| wikiData | Q77383176 |