(E)-2-(hept-2-en-1-yl)quinolin-4(1H)-one
| Internal ID | 0ec97c10-53d8-4c36-81a5-5625ec0f54b0 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives |
| IUPAC Name | 2-[(E)-hept-2-enyl]-1H-quinolin-4-one |
| SMILES (Canonical) | CCCCC=CCC1=CC(=O)C2=CC=CC=C2N1 |
| SMILES (Isomeric) | CCCC/C=C/CC1=CC(=O)C2=CC=CC=C2N1 |
| InChI | InChI=1S/C16H19NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h5-8,10-12H,2-4,9H2,1H3,(H,17,18)/b6-5+ |
| InChI Key | JTGBNWNWYMASDF-AATRIKPKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H19NO |
| Molecular Weight | 241.33 g/mol |
| Exact Mass | 241.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (e)-2-(hept-2-en-1-yl) quinolin-4(1h)-one |
| (E)-2-(hept-2-en-1-yl)quinolin-4(1H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7478 | 74.78% |
| Blood Brain Barrier | + | 0.7538 | 75.38% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3942 | 39.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7859 | 78.59% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6756 | 67.56% |
| P-glycoprotein inhibitior | - | 0.9039 | 90.39% |
| P-glycoprotein substrate | - | 0.7899 | 78.99% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.6600 | 66.00% |
| CYP2C9 inhibition | - | 0.5956 | 59.56% |
| CYP2C19 inhibition | + | 0.5261 | 52.61% |
| CYP2D6 inhibition | - | 0.7210 | 72.10% |
| CYP1A2 inhibition | + | 0.8834 | 88.34% |
| CYP2C8 inhibition | - | 0.7260 | 72.60% |
| CYP inhibitory promiscuity | + | 0.7802 | 78.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | + | 0.6653 | 66.53% |
| Skin irritation | - | 0.7062 | 70.62% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7709 | 77.09% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7453 | 74.53% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6692 | 66.92% |
| Acute Oral Toxicity (c) | III | 0.6818 | 68.18% |
| Estrogen receptor binding | + | 0.7076 | 70.76% |
| Androgen receptor binding | + | 0.5775 | 57.75% |
| Thyroid receptor binding | + | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.5519 | 55.19% |
| Aromatase binding | + | 0.7774 | 77.74% |
| PPAR gamma | + | 0.8598 | 85.98% |
| Honey bee toxicity | - | 0.9735 | 97.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9342 | 93.42% |
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 | 98.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.88% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.62% | 91.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.48% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.72% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.71% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.09% | 91.81% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.75% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.00% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.80% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.79% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.17% | 86.33% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.37% | 85.00% |
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 | 138811079 |
| LOTUS | LTS0043932 |
| wikiData | Q105134761 |