3-(5,6-dichloro-2,4-dimethylhexanoyl)-2-hydroxy-5,6-dimethoxy-1H-pyridin-4-one
| Internal ID | a47d4349-31e4-49d4-bba8-4ec435f3e5d8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-(5,6-dichloro-2,4-dimethylhexanoyl)-2-hydroxy-5,6-dimethoxy-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21) |
| InChI Key | OVULNOOPECCZRG-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 | 3.70 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.5861 | 58.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7400 | 74.00% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6597 | 65.97% |
| P-glycoprotein inhibitior | - | 0.7777 | 77.77% |
| P-glycoprotein substrate | - | 0.7513 | 75.13% |
| CYP3A4 substrate | + | 0.5212 | 52.12% |
| CYP2C9 substrate | + | 0.6261 | 62.61% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | - | 0.7953 | 79.53% |
| CYP2C9 inhibition | - | 0.8990 | 89.90% |
| CYP2C19 inhibition | - | 0.7443 | 74.43% |
| CYP2D6 inhibition | - | 0.8490 | 84.90% |
| CYP1A2 inhibition | - | 0.6494 | 64.94% |
| CYP2C8 inhibition | - | 0.8372 | 83.72% |
| CYP inhibitory promiscuity | - | 0.9326 | 93.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7610 | 76.10% |
| Carcinogenicity (trinary) | Non-required | 0.6545 | 65.45% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.8171 | 81.71% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6591 | 65.91% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4605 | 46.05% |
| Acute Oral Toxicity (c) | III | 0.6396 | 63.96% |
| Estrogen receptor binding | + | 0.6501 | 65.01% |
| Androgen receptor binding | - | 0.4905 | 49.05% |
| Thyroid receptor binding | - | 0.4948 | 49.48% |
| Glucocorticoid receptor binding | + | 0.7094 | 70.94% |
| Aromatase binding | + | 0.6482 | 64.82% |
| PPAR gamma | + | 0.5506 | 55.06% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7572 | 75.72% |
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 | 94.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.32% | 97.25% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.13% | 92.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.09% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.03% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 127025 |
| LOTUS | LTS0040172 |
| wikiData | Q82908665 |