13-Ethenyl-1-(methylamino)-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-triene-11-carboxylic acid
| Internal ID | 719a7d01-a919-4e9a-9646-79a32245d956 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines |
| IUPAC Name | 13-ethenyl-1-(methylamino)-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-triene-11-carboxylic acid |
| SMILES (Canonical) | CNC12CC(=CC(C1C=C)CC3=C2C=CC(=O)N3)C(=O)O |
| SMILES (Isomeric) | CNC12CC(=CC(C1C=C)CC3=C2C=CC(=O)N3)C(=O)O |
| InChI | InChI=1S/C16H18N2O3/c1-3-11-9-6-10(15(20)21)8-16(11,17-2)12-4-5-14(19)18-13(12)7-9/h3-6,9,11,17H,1,7-8H2,2H3,(H,18,19)(H,20,21) |
| InChI Key | WGXNRDCZCRXOMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18N2O3 |
| Molecular Weight | 286.33 g/mol |
| Exact Mass | 286.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 13-Ethenyl-1-(methylamino)-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-triene-11-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/772bf4b0-8606-11ee-bb96-0b06ed166038.jpg "2D Structure of 13-Ethenyl-1-(methylamino)-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-triene-11-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | - | 0.7570 | 75.70% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4160 | 41.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7439 | 74.39% |
| P-glycoprotein inhibitior | - | 0.9475 | 94.75% |
| P-glycoprotein substrate | - | 0.7256 | 72.56% |
| CYP3A4 substrate | + | 0.5519 | 55.19% |
| CYP2C9 substrate | - | 0.6139 | 61.39% |
| CYP2D6 substrate | - | 0.8259 | 82.59% |
| CYP3A4 inhibition | - | 0.7747 | 77.47% |
| CYP2C9 inhibition | - | 0.5763 | 57.63% |
| CYP2C19 inhibition | - | 0.7520 | 75.20% |
| CYP2D6 inhibition | - | 0.8773 | 87.73% |
| CYP1A2 inhibition | - | 0.6703 | 67.03% |
| CYP2C8 inhibition | - | 0.6493 | 64.93% |
| CYP inhibitory promiscuity | - | 0.6656 | 66.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.7782 | 77.82% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7166 | 71.66% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7500 | 75.00% |
| Acute Oral Toxicity (c) | III | 0.4632 | 46.32% |
| Estrogen receptor binding | - | 0.6381 | 63.81% |
| Androgen receptor binding | - | 0.5431 | 54.31% |
| Thyroid receptor binding | + | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | + | 0.7397 | 73.97% |
| Aromatase binding | - | 0.6142 | 61.42% |
| PPAR gamma | + | 0.6524 | 65.24% |
| Honey bee toxicity | - | 0.8004 | 80.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.28% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.38% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.46% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.98% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.61% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.44% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.34% | 89.34% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.59% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163036213 |
| LOTUS | LTS0256872 |
| wikiData | Q105305032 |