2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-quinolin-4-one
| Internal ID | 0ffabde5-8645-4d79-b9f2-ef54bc384d9d |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23NO/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20-16/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H,20,21)/b15-11+ |
| InChI Key | LLYPOIMZOFLFCO-RVDMUPIBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H23NO |
| Molecular Weight | 281.40 g/mol |
| Exact Mass | 281.177964357 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 2-geranylquinolin-4(1h)-one |
| SCHEMBL14519808 |
| CHEBI:211312 |
| 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-quinolin-4-one |
![2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-quinolin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-geranylquinolin-41h-one.jpg "2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-quinolin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6727 | 67.27% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5303 | 53.03% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | - | 0.6437 | 64.37% |
| P-glycoprotein substrate | - | 0.8917 | 89.17% |
| CYP3A4 substrate | + | 0.5238 | 52.38% |
| CYP2C9 substrate | + | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.7993 | 79.93% |
| CYP2C9 inhibition | - | 0.5890 | 58.90% |
| CYP2C19 inhibition | + | 0.5507 | 55.07% |
| CYP2D6 inhibition | - | 0.6625 | 66.25% |
| CYP1A2 inhibition | + | 0.7909 | 79.09% |
| CYP2C8 inhibition | - | 0.8442 | 84.42% |
| CYP inhibitory promiscuity | + | 0.6771 | 67.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6755 | 67.55% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8787 | 87.87% |
| Skin irritation | - | 0.7377 | 73.77% |
| Skin corrosion | - | 0.8717 | 87.17% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8344 | 83.44% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7206 | 72.06% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7605 | 76.05% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | + | 0.8221 | 82.21% |
| Androgen receptor binding | + | 0.5332 | 53.32% |
| Thyroid receptor binding | + | 0.7181 | 71.81% |
| Glucocorticoid receptor binding | + | 0.6190 | 61.90% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | + | 0.8258 | 82.58% |
| Honey bee toxicity | - | 0.9506 | 95.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.88% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.62% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.49% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.17% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.64% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.48% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.47% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.33% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.01% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.39% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.90% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9925738 |
| LOTUS | LTS0104195 |
| wikiData | Q105153790 |