4,8-Dimethyl-1,5-dioxacyclooctane-2,6-dione
| Internal ID | 25a6fe15-5797-4893-ac62-43dde2a57d03 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 4,8-dimethyl-1,5-dioxocane-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12O4/c1-5-3-7(9)12-6(2)4-8(10)11-5/h5-6H,3-4H2,1-2H3 |
| InChI Key | WBZICFSZXZLMHT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H12O4 |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 4,8-Dimethyl-1,5-dioxacyclooctane-2,6-dione |
| 4,8-dimethyl-1,5-dioxocane-2,6-dione |
| 1,5-Dioxocane-2,6-dione, 4,8-dimethyl- |
| SCHEMBL20582013 |
| DTXSID50443660 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.7101 | 71.01% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6426 | 64.26% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9408 | 94.08% |
| P-glycoprotein inhibitior | - | 0.9653 | 96.53% |
| P-glycoprotein substrate | - | 0.9744 | 97.44% |
| CYP3A4 substrate | - | 0.7328 | 73.28% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.8998 | 89.98% |
| CYP2C9 inhibition | - | 0.9030 | 90.30% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8724 | 87.24% |
| CYP2C8 inhibition | - | 0.9973 | 99.73% |
| CYP inhibitory promiscuity | - | 0.9854 | 98.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.6797 | 67.97% |
| Eye corrosion | - | 0.6262 | 62.62% |
| Eye irritation | + | 0.9762 | 97.62% |
| Skin irritation | - | 0.7296 | 72.96% |
| Skin corrosion | - | 0.8289 | 82.89% |
| Ames mutagenesis | + | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8702 | 87.02% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8780 | 87.80% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7089 | 70.89% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | - | 0.9512 | 95.12% |
| Androgen receptor binding | - | 0.7223 | 72.23% |
| Thyroid receptor binding | - | 0.8608 | 86.08% |
| Glucocorticoid receptor binding | - | 0.8816 | 88.16% |
| Aromatase binding | - | 0.7359 | 73.59% |
| PPAR gamma | - | 0.8819 | 88.19% |
| Honey bee toxicity | - | 0.9312 | 93.12% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6448 | 64.48% |
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 | 86.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.99% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10702328 |
| LOTUS | LTS0269524 |
| wikiData | Q77502573 |