Monasnicotinate A
| Internal ID | 0e688f26-0ea8-45b2-864f-0f49b83e07b2 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27NO4/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/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b9-6+,16-11+ |
| InChI Key | RPAHYMJQVFKTRQ-KCJIIOMUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27NO4 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| SCHEMBL2231123 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.6802 | 68.02% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8251 | 82.51% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9313 | 93.13% |
| P-glycoprotein inhibitior | + | 0.6710 | 67.10% |
| P-glycoprotein substrate | + | 0.5239 | 52.39% |
| CYP3A4 substrate | + | 0.5737 | 57.37% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8986 | 89.86% |
| CYP3A4 inhibition | - | 0.6358 | 63.58% |
| CYP2C9 inhibition | - | 0.6600 | 66.00% |
| CYP2C19 inhibition | + | 0.5920 | 59.20% |
| CYP2D6 inhibition | - | 0.8635 | 86.35% |
| CYP1A2 inhibition | - | 0.5169 | 51.69% |
| CYP2C8 inhibition | + | 0.7325 | 73.25% |
| CYP inhibitory promiscuity | + | 0.6326 | 63.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9129 | 91.29% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6015 | 60.15% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5332 | 53.32% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5118 | 51.18% |
| Acute Oral Toxicity (c) | III | 0.6213 | 62.13% |
| Estrogen receptor binding | - | 0.5899 | 58.99% |
| Androgen receptor binding | - | 0.5369 | 53.69% |
| Thyroid receptor binding | + | 0.5363 | 53.63% |
| Glucocorticoid receptor binding | + | 0.6674 | 66.74% |
| Aromatase binding | + | 0.5925 | 59.25% |
| PPAR gamma | + | 0.5826 | 58.26% |
| Honey bee toxicity | - | 0.9185 | 91.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6018 | 60.18% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 | 97.80% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.93% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.50% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.03% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.60% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.06% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.94% | 97.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.98% | 91.24% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.35% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.34% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.42% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.22% | 92.29% |
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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| PubChem | 53252802 |
| LOTUS | LTS0182273 |
| wikiData | Q75068081 |