2-Methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
| Internal ID | 4bac20ef-c785-47db-85a5-3e498bb9918f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC(C1=CC(=O)C=C(C1=O)OC)C(=O)C |
| SMILES (Isomeric) | CC(C1=CC(=O)C=C(C1=O)OC)C(=O)C |
| InChI | InChI=1S/C11H12O4/c1-6(7(2)12)9-4-8(13)5-10(15-3)11(9)14/h4-6H,1-3H3 |
| InChI Key | RYIGSNBSBGKNIH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 2-methoxy-6-(1-methyl-2-oxopropyl) benzoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.6774 | 67.74% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8070 | 80.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9736 | 97.36% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8922 | 89.22% |
| P-glycoprotein inhibitior | - | 0.9352 | 93.52% |
| P-glycoprotein substrate | - | 0.9368 | 93.68% |
| CYP3A4 substrate | - | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.8279 | 82.79% |
| CYP2C9 inhibition | - | 0.9627 | 96.27% |
| CYP2C19 inhibition | - | 0.7440 | 74.40% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.8068 | 80.68% |
| CYP2C8 inhibition | - | 0.9710 | 97.10% |
| CYP inhibitory promiscuity | - | 0.7461 | 74.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7068 | 70.68% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.8302 | 83.02% |
| Eye irritation | + | 0.5400 | 54.00% |
| Skin irritation | - | 0.6691 | 66.91% |
| Skin corrosion | - | 0.9809 | 98.09% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6339 | 63.39% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6834 | 68.34% |
| skin sensitisation | - | 0.6382 | 63.82% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5205 | 52.05% |
| Acute Oral Toxicity (c) | III | 0.3516 | 35.16% |
| Estrogen receptor binding | - | 0.7069 | 70.69% |
| Androgen receptor binding | - | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.7338 | 73.38% |
| Glucocorticoid receptor binding | - | 0.7306 | 73.06% |
| Aromatase binding | - | 0.7643 | 76.43% |
| PPAR gamma | - | 0.7633 | 76.33% |
| Honey bee toxicity | - | 0.8826 | 88.26% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8730 | 87.30% |
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 | 91.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.65% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3025886 |
| LOTUS | LTS0184894 |
| wikiData | Q75059485 |