2-(2-Heptenyl)-3-methyl-4(1H)-quinalone
| Internal ID | 4c942379-be59-4933-9c71-b36815adb2bc |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21NO/c1-3-4-5-6-7-11-15-13(2)17(19)14-10-8-9-12-16(14)18-15/h6-10,12H,3-5,11H2,1-2H3,(H,18,19)/b7-6+ |
| InChI Key | IUTFNOOGPQDULV-VOTSOKGWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H21NO |
| Molecular Weight | 255.35 g/mol |
| Exact Mass | 255.162314293 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 2-(2-Heptenyl)-3-methyl-4(1H)-quinalone |
| 15436-59-6 |
| 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one |
| SCHEMBL3103658 |
| CHEMBL2270129 |
| DTXSID30420055 |
| NSC-637276 |
| (e)-2-(hept-2-enyl)-3-methylquinolin-4-ol |
| 2-(2-Heptenyl)-3-methyl-4(1H)-quinolinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6206 | 62.06% |
| Blood Brain Barrier | + | 0.7038 | 70.38% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5769 | 57.69% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.7662 | 76.62% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8944 | 89.44% |
| P-glycoprotein inhibitior | - | 0.7694 | 76.94% |
| P-glycoprotein substrate | - | 0.7187 | 71.87% |
| CYP3A4 substrate | + | 0.5188 | 51.88% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | + | 0.5519 | 55.19% |
| CYP2C9 inhibition | - | 0.6560 | 65.60% |
| CYP2C19 inhibition | + | 0.5470 | 54.70% |
| CYP2D6 inhibition | - | 0.5931 | 59.31% |
| CYP1A2 inhibition | + | 0.9035 | 90.35% |
| CYP2C8 inhibition | - | 0.6792 | 67.92% |
| CYP inhibitory promiscuity | + | 0.7911 | 79.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6939 | 69.39% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8292 | 82.92% |
| Skin irritation | - | 0.7527 | 75.27% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7886 | 78.86% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7381 | 73.81% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.5914 | 59.14% |
| Estrogen receptor binding | + | 0.6851 | 68.51% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6170 | 61.70% |
| Aromatase binding | + | 0.6730 | 67.30% |
| PPAR gamma | + | 0.8697 | 86.97% |
| Honey bee toxicity | - | 0.9665 | 96.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 | 97.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.69% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.62% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.56% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.88% | 85.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.70% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.56% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.69% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.48% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.17% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.09% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 83.17% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.16% | 91.81% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 81.67% | 85.40% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.40% | 93.31% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.93% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.88% | 98.75% |
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 | 5459166 |
| LOTUS | LTS0264175 |
| wikiData | Q82231313 |