(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione
| Internal ID | 9cf9399a-9e9a-4547-9366-a5797e386055 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-7(11)9-4-2-3-8(12)5-6-10(13)14-9/h5-6,9H,2-4H2,1H3/b6-5+ |
| InChI Key | ZZNRQUMEJUAXMD-AATRIKPKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione |
| CHEMBL4296879 |
| SCHEMBL19136071 |
| CHEBI:197042 |
| NSC-180515 |
| AI-774/20570001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.5593 | 55.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9598 | 95.98% |
| CYP3A4 substrate | - | 0.5525 | 55.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.9433 | 94.33% |
| CYP2C9 inhibition | - | 0.9416 | 94.16% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.9569 | 95.69% |
| CYP1A2 inhibition | - | 0.7079 | 70.79% |
| CYP2C8 inhibition | - | 0.9510 | 95.10% |
| CYP inhibitory promiscuity | - | 0.9750 | 97.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | + | 0.4560 | 45.60% |
| Eye irritation | + | 0.7758 | 77.58% |
| Skin irritation | + | 0.5825 | 58.25% |
| Skin corrosion | - | 0.7082 | 70.82% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6799 | 67.99% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7428 | 74.28% |
| skin sensitisation | - | 0.7668 | 76.68% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5058 | 50.58% |
| Acute Oral Toxicity (c) | III | 0.5344 | 53.44% |
| Estrogen receptor binding | - | 0.8409 | 84.09% |
| Androgen receptor binding | - | 0.8075 | 80.75% |
| Thyroid receptor binding | - | 0.8725 | 87.25% |
| Glucocorticoid receptor binding | - | 0.8567 | 85.67% |
| Aromatase binding | - | 0.8725 | 87.25% |
| PPAR gamma | - | 0.8259 | 82.59% |
| Honey bee toxicity | - | 0.9600 | 96.00% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4490 | 44.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.79% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.43% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5383678 |
| LOTUS | LTS0098523 |
| wikiData | Q105386934 |