2-Hydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
| Internal ID | fcf6c762-2294-4b3c-a482-eb863bfb5a9d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-hydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=C(C(=O)C=C(C1=O)OC)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C(C1=O)OC)O |
| InChI | InChI=1S/C8H8O4/c1-4-7(10)5(9)3-6(12-2)8(4)11/h3,10H,1-2H3 |
| InChI Key | KGGCKPCQFGNZTC-UHFFFAOYSA-N |
| Popularity | 9 references 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 | 0.40 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL15212939 |
| 2-hydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.5803 | 58.03% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8524 | 85.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9544 | 95.44% |
| OATP1B3 inhibitior | + | 0.9753 | 97.53% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.9712 | 97.12% |
| CYP3A4 substrate | - | 0.6442 | 64.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| 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 | - | 0.9330 | 93.30% |
| CYP inhibitory promiscuity | - | 0.8781 | 87.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7168 | 71.68% |
| Carcinogenicity (trinary) | Non-required | 0.6712 | 67.12% |
| Eye corrosion | - | 0.8369 | 83.69% |
| Eye irritation | + | 0.9457 | 94.57% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7855 | 78.55% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.5804 | 58.04% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7559 | 75.59% |
| Acute Oral Toxicity (c) | III | 0.3884 | 38.84% |
| Estrogen receptor binding | - | 0.6619 | 66.19% |
| Androgen receptor binding | - | 0.6053 | 60.53% |
| Thyroid receptor binding | - | 0.7611 | 76.11% |
| Glucocorticoid receptor binding | - | 0.7784 | 77.84% |
| Aromatase binding | - | 0.7962 | 79.62% |
| PPAR gamma | - | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.9166 | 91.66% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 | 91.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.01% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.23% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.06% | 99.23% |
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 | 14381939 |
| LOTUS | LTS0016166 |
| wikiData | Q103815928 |