4-Methoxytoluchinon
| Internal ID | 0bdf5597-4635-433c-b516-47ee608f2e56 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones |
| IUPAC Name | 3-methoxy-6-methylcyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O3/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4H,1-2H3 |
| InChI Key | MMYPCFVFQQZLKG-UHFFFAOYSA-N |
| Popularity | 19 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 | 0.90 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7442 | 74.42% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8611 | 86.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9714 | 97.14% |
| OATP1B3 inhibitior | + | 0.9797 | 97.97% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9256 | 92.56% |
| P-glycoprotein inhibitior | - | 0.9695 | 96.95% |
| P-glycoprotein substrate | - | 0.9878 | 98.78% |
| CYP3A4 substrate | - | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| 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 | - | 0.9771 | 97.71% |
| 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 | + | 0.9537 | 95.37% |
| Skin irritation | + | 0.5649 | 56.49% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7642 | 76.42% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5776 | 57.76% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7376 | 73.76% |
| Acute Oral Toxicity (c) | III | 0.5244 | 52.44% |
| Estrogen receptor binding | - | 0.9404 | 94.04% |
| Androgen receptor binding | - | 0.7037 | 70.37% |
| Thyroid receptor binding | - | 0.8060 | 80.60% |
| Glucocorticoid receptor binding | - | 0.9385 | 93.85% |
| Aromatase binding | - | 0.8560 | 85.60% |
| PPAR gamma | - | 0.9363 | 93.63% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 92.80% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.29% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.24% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 129628682 |
| LOTUS | LTS0104596 |
| wikiData | Q105168194 |