Methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
| Internal ID | 03c128cd-aed5-4715-aa94-30b5084a613e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones |
| IUPAC Name | 2-hydroxy-3-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=CC(=O)C(=C(C1=O)OC)O |
| SMILES (Isomeric) | CC1=CC(=O)C(=C(C1=O)OC)O |
| InChI | InChI=1S/C8H8O4/c1-4-3-5(9)7(11)8(12-2)6(4)10/h3,11H,1-2H3 |
| InChI Key | ULWVTWVOKKFTIW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8O4 |
| Molecular Weight | 168.15 g/mol |
| Exact Mass | 168.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| methyl-5-hydroxy-6-methoxy-1,4-benzoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.5946 | 59.46% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8524 | 85.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9753 | 97.53% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9549 | 95.49% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.9805 | 98.05% |
| CYP3A4 substrate | - | 0.6033 | 60.33% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.9400 | 94.00% |
| CYP2C19 inhibition | - | 0.7591 | 75.91% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.8658 | 86.58% |
| CYP2C8 inhibition | - | 0.9556 | 95.56% |
| CYP inhibitory promiscuity | - | 0.8781 | 87.81% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7168 | 71.68% |
| Carcinogenicity (trinary) | Non-required | 0.6712 | 67.12% |
| Eye corrosion | - | 0.8369 | 83.69% |
| Eye irritation | + | 0.9608 | 96.08% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7884 | 78.84% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.5804 | 58.04% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7455 | 74.55% |
| Acute Oral Toxicity (c) | III | 0.3884 | 38.84% |
| Estrogen receptor binding | - | 0.7744 | 77.44% |
| Androgen receptor binding | - | 0.6661 | 66.61% |
| Thyroid receptor binding | - | 0.7273 | 72.73% |
| Glucocorticoid receptor binding | - | 0.8702 | 87.02% |
| Aromatase binding | - | 0.8183 | 81.83% |
| PPAR gamma | - | 0.8047 | 80.47% |
| Honey bee toxicity | - | 0.9065 | 90.65% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8116 | 81.16% |
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 | 95.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.17% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.16% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.01% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136462571 |
| LOTUS | LTS0022754 |
| wikiData | Q105275398 |