2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylquinolin-4-one
| Internal ID | 17454e56-49f6-4a87-8328-5245ddef015e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylquinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27NO/c1-15(2)9-8-10-16(3)13-14-19-17(4)21(23)18-11-6-7-12-20(18)22(19)5/h6-7,9,11-13H,8,10,14H2,1-5H3/b16-13+ |
| InChI Key | HPXUKXCFUKTNLU-DTQAZKPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27NO |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CJ-13,217 |
![2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylquinolin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2e-37-dimethylocta-26-dienyl-13-dimethylquinolin-4-one.jpg "2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylquinolin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.8556 | 85.56% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | + | 0.6007 | 60.07% |
| P-glycoprotein substrate | - | 0.8024 | 80.24% |
| CYP3A4 substrate | + | 0.5762 | 57.62% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.8021 | 80.21% |
| CYP2C9 inhibition | - | 0.5668 | 56.68% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | + | 0.6373 | 63.73% |
| CYP1A2 inhibition | + | 0.7860 | 78.60% |
| CYP2C8 inhibition | - | 0.8894 | 88.94% |
| CYP inhibitory promiscuity | + | 0.7703 | 77.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6417 | 64.17% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.8653 | 86.53% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7997 | 79.97% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7806 | 78.06% |
| Acute Oral Toxicity (c) | III | 0.7504 | 75.04% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | - | 0.5536 | 55.36% |
| Thyroid receptor binding | + | 0.7511 | 75.11% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.5921 | 59.21% |
| PPAR gamma | + | 0.8829 | 88.29% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.01% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.69% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.75% | 93.65% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.44% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.45% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.38% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.40% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9839647 |
| LOTUS | LTS0257045 |
| wikiData | Q77511764 |