2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methylquinolin-4-one
| Internal ID | 74939cdf-a242-497d-a56b-9dfc2bd72106 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methylquinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25NO/c1-15(2)8-7-9-16(3)12-13-17-14-20(22)18-10-5-6-11-19(18)21(17)4/h5-6,8,10-12,14H,7,9,13H2,1-4H3/b16-12+ |
| InChI Key | QMQHUZIWKIVYLV-FOWTUZBSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CJ-13,566 |
![2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methylquinolin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2e-37-dimethylocta-26-dienyl-1-methylquinolin-4-one.jpg "2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methylquinolin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.8813 | 88.13% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.9259 | 92.59% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8194 | 81.94% |
| CYP3A4 substrate | + | 0.5487 | 54.87% |
| 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 | - | 0.8735 | 87.35% |
| 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 | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.8653 | 86.53% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8160 | 81.60% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5626 | 56.26% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7478 | 74.78% |
| Acute Oral Toxicity (c) | III | 0.7504 | 75.04% |
| Estrogen receptor binding | + | 0.7927 | 79.27% |
| Androgen receptor binding | + | 0.5967 | 59.67% |
| Thyroid receptor binding | + | 0.7630 | 76.30% |
| Glucocorticoid receptor binding | + | 0.7075 | 70.75% |
| Aromatase binding | + | 0.6640 | 66.40% |
| PPAR gamma | + | 0.8492 | 84.92% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 | 96.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.67% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.19% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.42% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.81% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9817639 |
| LOTUS | LTS0080963 |
| wikiData | Q77572043 |