2-undec-1-enyl-1H-quinolin-4-one
| Internal ID | 034fadd5-6391-4090-8d65-7512a9d07cad |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-undec-1-enyl-1H-quinolin-4-one |
| SMILES (Canonical) | CCCCCCCCCC=CC1=CC(=O)C2=CC=CC=C2N1 |
| SMILES (Isomeric) | CCCCCCCCCC=CC1=CC(=O)C2=CC=CC=C2N1 |
| InChI | InChI=1S/C20H27NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h10-16H,2-9H2,1H3,(H,21,22) |
| InChI Key | QXNYALKSDQNMBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27NO |
| Molecular Weight | 297.40 g/mol |
| Exact Mass | 297.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5765 | 57.65% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4130 | 41.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8130 | 81.30% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7890 | 78.90% |
| P-glycoprotein inhibitior | - | 0.5862 | 58.62% |
| P-glycoprotein substrate | - | 0.7634 | 76.34% |
| CYP3A4 substrate | + | 0.5400 | 54.00% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.8085 | 80.85% |
| CYP2C9 inhibition | - | 0.6406 | 64.06% |
| CYP2C19 inhibition | + | 0.5498 | 54.98% |
| CYP2D6 inhibition | - | 0.7869 | 78.69% |
| CYP1A2 inhibition | + | 0.9068 | 90.68% |
| CYP2C8 inhibition | - | 0.5662 | 56.62% |
| CYP inhibitory promiscuity | + | 0.8138 | 81.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.5893 | 58.93% |
| Skin irritation | - | 0.7090 | 70.90% |
| Skin corrosion | - | 0.9002 | 90.02% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8595 | 85.95% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6019 | 60.19% |
| skin sensitisation | - | 0.7256 | 72.56% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7059 | 70.59% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7174 | 71.74% |
| Acute Oral Toxicity (c) | III | 0.7001 | 70.01% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.8280 | 82.80% |
| Thyroid receptor binding | + | 0.8275 | 82.75% |
| Glucocorticoid receptor binding | + | 0.6210 | 62.10% |
| Aromatase binding | + | 0.7109 | 71.09% |
| PPAR gamma | + | 0.7971 | 79.71% |
| Honey bee toxicity | - | 0.9759 | 97.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8053 | 80.53% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 98.40% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.40% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.68% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.15% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.56% | 97.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.68% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.63% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.29% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.67% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.51% | 91.49% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.36% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.86% | 91.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.20% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 85.80% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.47% | 94.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.53% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.07% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.90% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.24% | 96.00% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.37% | 85.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.07% | 92.97% |
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 | 85960491 |
| LOTUS | LTS0049296 |
| wikiData | Q104196316 |