3-(5,5-dichloro-2,4-dimethylhexanoyl)-2-hydroxy-5,6-dimethoxy-1H-pyridin-4-one
| Internal ID | 4b24c639-7beb-46d9-9f83-0a7922261c61 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-(5,5-dichloro-2,4-dimethylhexanoyl)-2-hydroxy-5,6-dimethoxy-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21Cl2NO5/c1-7(6-8(2)15(3,16)17)10(19)9-11(20)12(22-4)14(23-5)18-13(9)21/h7-8H,6H2,1-5H3,(H2,18,20,21) |
| InChI Key | NTZLCVPFRJTASX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21Cl2NO5 |
| Molecular Weight | 366.20 g/mol |
| Exact Mass | 365.0796782 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9254 | 92.54% |
| Caco-2 | - | 0.5330 | 53.30% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6726 | 67.26% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6510 | 65.10% |
| P-glycoprotein inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein substrate | - | 0.7553 | 75.53% |
| CYP3A4 substrate | + | 0.5356 | 53.56% |
| CYP2C9 substrate | + | 0.6261 | 62.61% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | - | 0.8635 | 86.35% |
| CYP2C9 inhibition | - | 0.9063 | 90.63% |
| CYP2C19 inhibition | - | 0.7860 | 78.60% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.6889 | 68.89% |
| CYP2C8 inhibition | - | 0.8359 | 83.59% |
| CYP inhibitory promiscuity | - | 0.8864 | 88.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7240 | 72.40% |
| Carcinogenicity (trinary) | Non-required | 0.6496 | 64.96% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.8092 | 80.92% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3783 | 37.83% |
| Micronuclear | + | 0.5868 | 58.68% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7057 | 70.57% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.5904 | 59.04% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6856 | 68.56% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.7244 | 72.44% |
| PPAR gamma | + | 0.6363 | 63.63% |
| Honey bee toxicity | - | 0.8898 | 88.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6752 | 67.52% |
| Fish aquatic toxicity | - | 0.4182 | 41.82% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.22% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.60% | 85.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.12% | 92.29% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.53% | 95.56% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 87.04% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.43% | 90.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.14% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.21% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.01% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.55% | 93.56% |
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 | 42636929 |
| LOTUS | LTS0184144 |
| wikiData | Q77424933 |