3-Methylcyclohexa-3,5-diene-1,2-dione
| Internal ID | 5e088927-00e7-4259-af10-85f9f17421c5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones |
| IUPAC Name | 3-methylcyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6O2/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3 |
| InChI Key | AYRBZWUAQNKWFA-UHFFFAOYSA-N |
| Popularity | 141 references in papers |
| Molecular Formula | C7H6O2 |
| Molecular Weight | 122.12 g/mol |
| Exact Mass | 122.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 4847-64-7 |
| 3-methylbenzo-1,2-quinone |
| 3-methyl-[1,2]benzoquinone |
| SCHEMBL8733587 |
| DTXSID00489518 |
| AYRBZWUAQNKWFA-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8936 | 89.36% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8037 | 80.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9720 | 97.20% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein inhibitior | - | 0.9899 | 98.99% |
| P-glycoprotein substrate | - | 0.9809 | 98.09% |
| CYP3A4 substrate | - | 0.6765 | 67.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.9632 | 96.32% |
| CYP2C9 inhibition | - | 0.8663 | 86.63% |
| CYP2C19 inhibition | - | 0.8013 | 80.13% |
| CYP2D6 inhibition | - | 0.8165 | 81.65% |
| CYP1A2 inhibition | - | 0.8495 | 84.95% |
| CYP2C8 inhibition | - | 0.9928 | 99.28% |
| CYP inhibitory promiscuity | - | 0.7523 | 75.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6770 | 67.70% |
| Carcinogenicity (trinary) | Non-required | 0.5758 | 57.58% |
| Eye corrosion | + | 0.6495 | 64.95% |
| Eye irritation | + | 0.9969 | 99.69% |
| Skin irritation | + | 0.8487 | 84.87% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8316 | 83.16% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.9395 | 93.95% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7189 | 71.89% |
| Acute Oral Toxicity (c) | III | 0.4777 | 47.77% |
| Estrogen receptor binding | - | 0.9831 | 98.31% |
| Androgen receptor binding | - | 0.8993 | 89.93% |
| Thyroid receptor binding | - | 0.8740 | 87.40% |
| Glucocorticoid receptor binding | - | 0.9286 | 92.86% |
| Aromatase binding | - | 0.9174 | 91.74% |
| PPAR gamma | - | 0.9446 | 94.46% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7763 | 77.63% |
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 | 92.77% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.59% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.93% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12325754 |
| LOTUS | LTS0017694 |
| wikiData | Q82332876 |