4-Methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
| Internal ID | c06f8ea5-1248-4c0a-9744-3d698a34bed8 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO3/c1-7-6-10(16-2)8-4-3-5-9(12(14)15)11(8)13-7/h3-5,7,10,13H,6H2,1-2H3,(H,14,15) |
| InChI Key | IPTOSMSQJARNQN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H15NO3 |
| Molecular Weight | 221.25 g/mol |
| Exact Mass | 221.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.5983 | 59.83% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5137 | 51.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein inhibitior | - | 0.9693 | 96.93% |
| P-glycoprotein substrate | - | 0.7102 | 71.02% |
| CYP3A4 substrate | - | 0.5537 | 55.37% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.7108 | 71.08% |
| CYP2C9 inhibition | - | 0.7663 | 76.63% |
| CYP2C19 inhibition | - | 0.8190 | 81.90% |
| CYP2D6 inhibition | - | 0.8191 | 81.91% |
| CYP1A2 inhibition | - | 0.6136 | 61.36% |
| CYP2C8 inhibition | + | 0.4438 | 44.38% |
| CYP inhibitory promiscuity | - | 0.7887 | 78.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | + | 0.5561 | 55.61% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6920 | 69.20% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6657 | 66.57% |
| skin sensitisation | - | 0.9020 | 90.20% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5715 | 57.15% |
| Acute Oral Toxicity (c) | III | 0.6748 | 67.48% |
| Estrogen receptor binding | - | 0.7458 | 74.58% |
| Androgen receptor binding | - | 0.5641 | 56.41% |
| Thyroid receptor binding | - | 0.5148 | 51.48% |
| Glucocorticoid receptor binding | - | 0.8763 | 87.63% |
| Aromatase binding | - | 0.8705 | 87.05% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6082 | 60.82% |
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 | 97.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.57% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.00% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.68% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.56% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.89% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.26% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837769 |
| LOTUS | LTS0144425 |
| wikiData | Q104168998 |