3-Methyl-2-nonyl-1H-quinolin-4-one
| Internal ID | 6d297d49-2f71-4c64-ac71-ccf7efca55be |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 3-methyl-2-nonyl-1H-quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h10-12,14H,3-9,13H2,1-2H3,(H,20,21) |
| InChI Key | WXEMUKVRWINVJS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H27NO |
| Molecular Weight | 285.40 g/mol |
| Exact Mass | 285.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEMBL1911518 |
| WXEMUKVRWINVJS-UHFFFAOYSA-N |
| 3-Methyl-2-nonyl-4(1H)-quinolinone # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6231 | 62.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6089 | 60.89% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8368 | 83.68% |
| P-glycoprotein inhibitior | - | 0.7501 | 75.01% |
| P-glycoprotein substrate | - | 0.6529 | 65.29% |
| CYP3A4 substrate | + | 0.5386 | 53.86% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.5811 | 58.11% |
| CYP2C9 inhibition | - | 0.7996 | 79.96% |
| CYP2C19 inhibition | - | 0.5093 | 50.93% |
| CYP2D6 inhibition | - | 0.6461 | 64.61% |
| CYP1A2 inhibition | + | 0.8713 | 87.13% |
| CYP2C8 inhibition | - | 0.6278 | 62.78% |
| CYP inhibitory promiscuity | + | 0.6305 | 63.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7195 | 71.95% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.7886 | 78.86% |
| Skin irritation | - | 0.7456 | 74.56% |
| Skin corrosion | - | 0.8569 | 85.69% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8629 | 86.29% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5484 | 54.84% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4660 | 46.60% |
| Acute Oral Toxicity (c) | III | 0.5701 | 57.01% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.7675 | 76.75% |
| Glucocorticoid receptor binding | - | 0.5253 | 52.53% |
| Aromatase binding | + | 0.5234 | 52.34% |
| PPAR gamma | + | 0.6626 | 66.26% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7572 | 75.72% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 | 98.28% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 97.36% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.05% | 92.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.18% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.04% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.45% | 94.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.09% | 87.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.68% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.45% | 99.23% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.93% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.89% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.66% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.49% | 98.59% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.02% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.69% | 91.71% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 85.39% | 85.00% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 85.19% | 85.40% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.62% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.61% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.60% | 96.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.55% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.41% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.70% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.06% | 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 | 599667 |
| LOTUS | LTS0249847 |
| wikiData | Q105314548 |