(3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione
| Internal ID | 6dd274f5-f0eb-4010-8dd2-d5c8d22e63cf |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines |
| IUPAC Name | (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO4/c1-6(2)4-9(15)11-8(7(3)14)5-10(16)13-12(11)17/h5-6,11H,4H2,1-3H3,(H,13,16,17)/t11-/m0/s1 |
| InChI Key | RUHLKMKXLBTQDY-NSHDSACASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H15NO4 |
| Molecular Weight | 237.25 g/mol |
| Exact Mass | 237.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.5950 | 59.50% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7719 | 77.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8972 | 89.72% |
| P-glycoprotein inhibitior | - | 0.9239 | 92.39% |
| P-glycoprotein substrate | - | 0.6577 | 65.77% |
| CYP3A4 substrate | - | 0.5812 | 58.12% |
| CYP2C9 substrate | - | 0.7850 | 78.50% |
| CYP2D6 substrate | - | 0.8973 | 89.73% |
| CYP3A4 inhibition | - | 0.8343 | 83.43% |
| CYP2C9 inhibition | - | 0.7274 | 72.74% |
| CYP2C19 inhibition | - | 0.7507 | 75.07% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.8697 | 86.97% |
| CYP2C8 inhibition | - | 0.9758 | 97.58% |
| CYP inhibitory promiscuity | - | 0.8472 | 84.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5670 | 56.70% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.7810 | 78.10% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5236 | 52.36% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5960 | 59.60% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6414 | 64.14% |
| Acute Oral Toxicity (c) | III | 0.5667 | 56.67% |
| Estrogen receptor binding | - | 0.7204 | 72.04% |
| Androgen receptor binding | + | 0.5226 | 52.26% |
| Thyroid receptor binding | - | 0.7207 | 72.07% |
| Glucocorticoid receptor binding | - | 0.6293 | 62.93% |
| Aromatase binding | - | 0.6284 | 62.84% |
| PPAR gamma | - | 0.8163 | 81.63% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6066 | 60.66% |
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 | 97.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.63% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.16% | 83.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.15% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.68% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.72% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163019267 |
| LOTUS | LTS0254750 |
| wikiData | Q105245622 |