2-Tridecyl-1H-quinolin-4-one
| Internal ID | 7b20a11a-7a3f-4e11-8cb0-869ae505ae0d |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-tridecyl-1H-quinolin-4-one |
| SMILES (Canonical) | CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 |
| SMILES (Isomeric) | CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 |
| InChI | InChI=1S/C22H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23-19/h13-14,16-18H,2-12,15H2,1H3,(H,23,24) |
| InChI Key | FNWGQRPIGZVQLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO |
| Molecular Weight | 327.50 g/mol |
| Exact Mass | 327.256214676 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| SCHEMBL16431027 |
| FNWGQRPIGZVQLF-UHFFFAOYSA-N |
| 2-Tridecyl-4(1H)-quinolinone # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6515 | 65.15% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4437 | 44.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7776 | 77.76% |
| P-glycoprotein inhibitior | - | 0.5341 | 53.41% |
| P-glycoprotein substrate | - | 0.7411 | 74.11% |
| CYP3A4 substrate | + | 0.5208 | 52.08% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.7769 | 77.69% |
| CYP2C9 inhibition | - | 0.7638 | 76.38% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.6904 | 69.04% |
| CYP1A2 inhibition | + | 0.8493 | 84.93% |
| CYP2C8 inhibition | - | 0.6838 | 68.38% |
| CYP inhibitory promiscuity | + | 0.6439 | 64.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7052 | 70.52% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.5671 | 56.71% |
| Skin irritation | - | 0.6945 | 69.45% |
| Skin corrosion | - | 0.8483 | 84.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9474 | 94.74% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6109 | 61.09% |
| skin sensitisation | - | 0.8125 | 81.25% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5864 | 58.64% |
| Acute Oral Toxicity (c) | III | 0.7053 | 70.53% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | + | 0.6494 | 64.94% |
| Thyroid receptor binding | + | 0.7189 | 71.89% |
| Glucocorticoid receptor binding | - | 0.5649 | 56.49% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7790 | 77.90% |
| Honey bee toxicity | - | 0.9847 | 98.47% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8072 | 80.72% |
| Fish aquatic toxicity | + | 0.9181 | 91.81% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.91% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.45% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 97.34% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.61% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.95% | 91.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.52% | 98.59% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.81% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.15% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.31% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.44% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.12% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.95% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.28% | 98.75% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 84.94% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.79% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.84% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.93% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.10% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 594530 |
| LOTUS | LTS0116253 |
| wikiData | Q104998577 |