1-Methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
| Internal ID | 349da0e0-9610-4e99-8da6-627352b4033b |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate |
| SMILES (Canonical) | C[NH+]1CCC=C(C1)C(=O)[O-] |
| SMILES (Isomeric) | C[NH+]1CCC=C(C1)C(=O)[O-] |
| InChI | InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) |
| InChI Key | DNJFTXKSFAMXQF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H11NO2 |
| Molecular Weight | 141.17 g/mol |
| Exact Mass | 141.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 44.60 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -2.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7899 | 78.99% |
| Caco-2 | + | 0.9304 | 93.04% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6221 | 62.21% |
| OATP2B1 inhibitior | - | 0.8414 | 84.14% |
| OATP1B1 inhibitior | + | 0.9680 | 96.80% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9903 | 99.03% |
| P-glycoprotein substrate | - | 0.9591 | 95.91% |
| CYP3A4 substrate | - | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.9972 | 99.72% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | - | 0.7892 | 78.92% |
| CYP2C8 inhibition | - | 0.9657 | 96.57% |
| CYP inhibitory promiscuity | - | 0.9870 | 98.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.8447 | 84.47% |
| Eye irritation | + | 0.9435 | 94.35% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.6478 | 64.78% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8259 | 82.59% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8119 | 81.19% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6524 | 65.24% |
| Acute Oral Toxicity (c) | III | 0.6494 | 64.94% |
| Estrogen receptor binding | - | 0.9706 | 97.06% |
| Androgen receptor binding | - | 0.7598 | 75.98% |
| Thyroid receptor binding | - | 0.9402 | 94.02% |
| Glucocorticoid receptor binding | - | 0.9282 | 92.82% |
| Aromatase binding | - | 0.9135 | 91.35% |
| PPAR gamma | - | 0.8809 | 88.09% |
| Honey bee toxicity | - | 0.8844 | 88.44% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.54% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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