2-(3,7-dimethylocta-2,6-dienyl)-3-methyl-1H-quinolin-4-one
| Internal ID | 455751be-70aa-4dd1-a484-f8e7abf60227 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-(3,7-dimethylocta-2,6-dienyl)-3-methyl-1H-quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25NO/c1-14(2)8-7-9-15(3)12-13-18-16(4)20(22)17-10-5-6-11-19(17)21-18/h5-6,8,10-12H,7,9,13H2,1-4H3,(H,21,22) |
| InChI Key | QFIWUNYGZZMAFG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H25NO |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7049 | 70.49% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6029 | 60.29% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9602 | 96.02% |
| P-glycoprotein inhibitior | - | 0.5163 | 51.63% |
| P-glycoprotein substrate | - | 0.8374 | 83.74% |
| CYP3A4 substrate | + | 0.5473 | 54.73% |
| CYP2C9 substrate | + | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.6858 | 68.58% |
| CYP2C9 inhibition | - | 0.5079 | 50.79% |
| CYP2C19 inhibition | + | 0.6656 | 66.56% |
| CYP2D6 inhibition | - | 0.5809 | 58.09% |
| CYP1A2 inhibition | + | 0.8416 | 84.16% |
| CYP2C8 inhibition | - | 0.7697 | 76.97% |
| CYP inhibitory promiscuity | + | 0.7811 | 78.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6891 | 68.91% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9277 | 92.77% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.8927 | 89.27% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8543 | 85.43% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7230 | 72.30% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6767 | 67.67% |
| Acute Oral Toxicity (c) | III | 0.6143 | 61.43% |
| Estrogen receptor binding | + | 0.8821 | 88.21% |
| Androgen receptor binding | + | 0.6316 | 63.16% |
| Thyroid receptor binding | + | 0.7580 | 75.80% |
| Glucocorticoid receptor binding | + | 0.7945 | 79.45% |
| Aromatase binding | + | 0.6613 | 66.13% |
| PPAR gamma | + | 0.9072 | 90.72% |
| Honey bee toxicity | - | 0.9261 | 92.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 96.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.14% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.77% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.64% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.66% | 99.23% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.37% | 92.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.20% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.35% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.94% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.33% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.20% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.43% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.54% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 90901509 |
| LOTUS | LTS0038848 |
| wikiData | Q104195763 |