(3,4,4,6-Tetramethyl-7,8-dioxocyclonon-5-en-1-yl) acetate
| Internal ID | 12ac0a6c-29ae-4361-bac8-bf70f60b478e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | (3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-9-8-15(4,5)10(2)6-12(19-11(3)16)7-13(17)14(9)18/h8,10,12H,6-7H2,1-5H3 |
| InChI Key | FKOLFUVSOBNFGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8829 | 88.29% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7287 | 72.87% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9368 | 93.68% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8042 | 80.42% |
| P-glycoprotein inhibitior | - | 0.7922 | 79.22% |
| P-glycoprotein substrate | - | 0.8308 | 83.08% |
| CYP3A4 substrate | + | 0.5476 | 54.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.8077 | 80.77% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.7731 | 77.31% |
| CYP2C8 inhibition | - | 0.9342 | 93.42% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7571 | 75.71% |
| Carcinogenicity (trinary) | Non-required | 0.5107 | 51.07% |
| Eye corrosion | - | 0.9555 | 95.55% |
| Eye irritation | - | 0.5740 | 57.40% |
| Skin irritation | - | 0.6584 | 65.84% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5132 | 51.32% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6505 | 65.05% |
| skin sensitisation | + | 0.6525 | 65.25% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6934 | 69.34% |
| Acute Oral Toxicity (c) | III | 0.4981 | 49.81% |
| Estrogen receptor binding | - | 0.6765 | 67.65% |
| Androgen receptor binding | - | 0.6129 | 61.29% |
| Thyroid receptor binding | - | 0.6032 | 60.32% |
| Glucocorticoid receptor binding | - | 0.7991 | 79.91% |
| Aromatase binding | - | 0.8444 | 84.44% |
| PPAR gamma | - | 0.5643 | 56.43% |
| Honey bee toxicity | - | 0.7798 | 77.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.71% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.92% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.46% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.14% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.20% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.57% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162985593 |
| LOTUS | LTS0014711 |
| wikiData | Q104996717 |