2,3-Dimethoxy-5-methyl-1,4-benzoquinone
| Internal ID | fb03501f-e501-4bfe-93b4-6b126aa18e06 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones |
| IUPAC Name | 2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 |
| InChI Key | UIXPTCZPFCVOQF-UHFFFAOYSA-N |
| Popularity | 137 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 2,3-Dimethoxy-5-methyl-1,4-benzoquinone |
| Coenzyme Q0 |
| 2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione |
| Ubiquinone 0 |
| Ubiquinone-0 |
| Ubiquinone Q0 |
| CoQ0 |
| Ubiquinone-O |
| Coenzyme Qo |
| 2-Methyl-4,5-dimethoxy-p-quinone |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.5551 | 55.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8070 | 80.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9658 | 96.58% |
| OATP1B3 inhibitior | + | 0.9736 | 97.36% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein inhibitior | - | 0.9559 | 95.59% |
| P-glycoprotein substrate | - | 0.9779 | 97.79% |
| CYP3A4 substrate | - | 0.6423 | 64.23% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| 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 | - | 0.9840 | 98.40% |
| 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 | + | 0.9702 | 97.02% |
| Skin irritation | - | 0.6691 | 66.91% |
| Skin corrosion | - | 0.9809 | 98.09% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6631 | 66.31% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| 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 | + | 0.6483 | 64.83% |
| Acute Oral Toxicity (c) | III | 0.3516 | 35.16% |
| Estrogen receptor binding | - | 0.8406 | 84.06% |
| Androgen receptor binding | - | 0.6248 | 62.48% |
| Thyroid receptor binding | - | 0.7946 | 79.46% |
| Glucocorticoid receptor binding | - | 0.8850 | 88.50% |
| Aromatase binding | - | 0.8238 | 82.38% |
| PPAR gamma | - | 0.8851 | 88.51% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.12% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.69% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.15% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.80% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.65% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.60% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 69068 |
| LOTUS | LTS0252973 |
| wikiData | Q27103400 |