3-methyl-2-oct-2-enyl-1H-quinolin-4-one
| Internal ID | a10bbabb-a898-4362-ad98-945afb2c2f39 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 3-methyl-2-oct-2-enyl-1H-quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO/c1-3-4-5-6-7-8-12-16-14(2)18(20)15-11-9-10-13-17(15)19-16/h7-11,13H,3-6,12H2,1-2H3,(H,19,20) |
| InChI Key | HROARYQHAQCVQN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H23NO |
| Molecular Weight | 269.40 g/mol |
| Exact Mass | 269.177964357 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5138 | 51.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5515 | 55.15% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.7395 | 73.95% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | - | 0.7623 | 76.23% |
| P-glycoprotein substrate | - | 0.7226 | 72.26% |
| CYP3A4 substrate | + | 0.5226 | 52.26% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.6702 | 67.02% |
| CYP2C9 inhibition | - | 0.7291 | 72.91% |
| CYP2C19 inhibition | + | 0.5357 | 53.57% |
| CYP2D6 inhibition | - | 0.6196 | 61.96% |
| CYP1A2 inhibition | + | 0.8801 | 88.01% |
| CYP2C8 inhibition | - | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | + | 0.7496 | 74.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6849 | 68.49% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.8842 | 88.42% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7052 | 70.52% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7384 | 73.84% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7337 | 73.37% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.7861 | 78.61% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.6210 | 62.10% |
| Aromatase binding | + | 0.7329 | 73.29% |
| PPAR gamma | + | 0.8474 | 84.74% |
| Honey bee toxicity | - | 0.9657 | 96.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6953 | 69.53% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 98.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.47% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 93.10% | 89.76% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.90% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.54% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.13% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.88% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.87% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.40% | 90.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.13% | 91.81% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.99% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.33% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.08% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.52% | 88.56% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 82.58% | 85.00% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 81.89% | 85.40% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.40% | 93.31% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.74% | 92.51% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.16% | 98.59% |
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 | 91221258 |
| LOTUS | LTS0148857 |
| wikiData | Q104168327 |