CJ-13,536
| Internal ID | 414d4822-e360-4c75-962c-6d826fc0eb21 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1-(methylsulfanylmethyl)quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29NOS/c1-16(2)9-8-10-17(3)13-14-20-18(4)22(24)19-11-6-7-12-21(19)23(20)15-25-5/h6-7,9,11-13H,8,10,14-15H2,1-5H3/b17-13+ |
| InChI Key | FCBIZSREMFDNPR-GHRIWEEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H29NOS |
| Molecular Weight | 355.50 g/mol |
| Exact Mass | 355.19698572 g/mol |
| Topological Polar Surface Area (TPSA) | 45.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | + | 0.6892 | 68.92% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6285 | 62.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9662 | 96.62% |
| P-glycoprotein inhibitior | + | 0.8421 | 84.21% |
| P-glycoprotein substrate | - | 0.7457 | 74.57% |
| CYP3A4 substrate | + | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 0.5799 | 57.99% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.9374 | 93.74% |
| CYP2C9 inhibition | - | 0.7028 | 70.28% |
| CYP2C19 inhibition | - | 0.6618 | 66.18% |
| CYP2D6 inhibition | + | 0.5289 | 52.89% |
| CYP1A2 inhibition | + | 0.7507 | 75.07% |
| CYP2C8 inhibition | - | 0.6403 | 64.03% |
| CYP inhibitory promiscuity | + | 0.5890 | 58.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6690 | 66.90% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.7425 | 74.25% |
| Skin corrosion | - | 0.8775 | 87.75% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8442 | 84.42% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8130 | 81.30% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7593 | 75.93% |
| Acute Oral Toxicity (c) | III | 0.7377 | 73.77% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | - | 0.5812 | 58.12% |
| Thyroid receptor binding | + | 0.7216 | 72.16% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | + | 0.9255 | 92.55% |
| Honey bee toxicity | - | 0.8510 | 85.10% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 97.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.79% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.23% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.39% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.64% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.47% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.47% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.03% | 98.59% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.83% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.07% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.91% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.87% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9841599 |
| LOTUS | LTS0121963 |
| wikiData | Q77279781 |