2-Methoxy-3-methyl-[1,4]benzoquinone
| Internal ID | 9843da7a-fa38-42f7-85d0-0ab857228b38 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=C(C(=O)C=CC1=O)OC |
| SMILES (Isomeric) | CC1=C(C(=O)C=CC1=O)OC |
| InChI | InChI=1S/C8H8O3/c1-5-6(9)3-4-7(10)8(5)11-2/h3-4H,1-2H3 |
| InChI Key | BVXDGJNEZSLRCV-UHFFFAOYSA-N |
| Popularity | 50 references in papers |
| Molecular Formula | C8H8O3 |
| Molecular Weight | 152.15 g/mol |
| Exact Mass | 152.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| RefChem:910000 |
| 2207-57-0 |
| 2-methoxy-3-methyl-[1,4]benzoquinone |
| 2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-3-methyl- |
| orb3023903 |
| SCHEMBL5145043 |
| DTXSID60448702 |
| AKOS006291605 |
![2D Structure of 2-Methoxy-3-methyl-[1,4]benzoquinone](https://plantaedb.com/storage/docs/compounds/2023/11/2-methoxy-3-methyl-14benzoquinone.jpg "2D Structure of 2-Methoxy-3-methyl-[1,4]benzoquinone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.6898 | 68.98% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.8611 | 86.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9741 | 97.41% |
| OATP1B3 inhibitior | + | 0.9797 | 97.97% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9555 | 95.55% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.9807 | 98.07% |
| CYP3A4 substrate | - | 0.6278 | 62.78% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.9207 | 92.07% |
| CYP2C9 inhibition | - | 0.9288 | 92.88% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.6695 | 66.95% |
| CYP2C8 inhibition | - | 0.9822 | 98.22% |
| CYP inhibitory promiscuity | - | 0.7081 | 70.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6968 | 69.68% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.5828 | 58.28% |
| Eye irritation | + | 0.9642 | 96.42% |
| Skin irritation | + | 0.5649 | 56.49% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7246 | 72.46% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | + | 0.5776 | 57.76% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6248 | 62.48% |
| Acute Oral Toxicity (c) | III | 0.5244 | 52.44% |
| Estrogen receptor binding | - | 0.9296 | 92.96% |
| Androgen receptor binding | - | 0.8476 | 84.76% |
| Thyroid receptor binding | - | 0.8413 | 84.13% |
| Glucocorticoid receptor binding | - | 0.9540 | 95.40% |
| Aromatase binding | - | 0.8854 | 88.54% |
| PPAR gamma | - | 0.9170 | 91.70% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8274 | 82.74% |
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 | 91.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.86% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10931620 |
| LOTUS | LTS0009912 |
| wikiData | Q82267812 |