2,3-Dihydroxy-5,6-dimethyl-2,5-cyclohexadiene-1,4-dione
| Internal ID | c674f935-57c9-402b-aa5d-cbf6a3b8ab1d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones |
| IUPAC Name | 2,3-dihydroxy-5,6-dimethylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O4/c1-3-4(2)6(10)8(12)7(11)5(3)9/h11-12H,1-2H3 |
| InChI Key | RRSIQEMLRDKPLK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H8O4 |
| Molecular Weight | 168.15 g/mol |
| Exact Mass | 168.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| RefChem:244901 |
| 2,3-Dihydroxy-5,6-dimethyl-2,5-cyclohexadiene-1,4-dione |
| 3,6-dihydroxy-4,5-dimethylcyclohexa-3,5-diene-1,2-dione |
| 2,3-Dihydroxy-5,6-dimethyl-1,4-benzoquinone |
| SCHEMBL10609498 |
| DTXSID00496424 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9500 | 95.00% |
| Caco-2 | - | 0.6062 | 60.62% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8402 | 84.02% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9524 | 95.24% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.9951 | 99.51% |
| CYP3A4 substrate | - | 0.7403 | 74.03% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.8829 | 88.29% |
| CYP2C9 inhibition | - | 0.7066 | 70.66% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.8227 | 82.27% |
| CYP1A2 inhibition | - | 0.8376 | 83.76% |
| CYP2C8 inhibition | - | 0.9969 | 99.69% |
| CYP inhibitory promiscuity | - | 0.9110 | 91.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7376 | 73.76% |
| Carcinogenicity (trinary) | Non-required | 0.6265 | 62.65% |
| Eye corrosion | - | 0.9015 | 90.15% |
| Eye irritation | + | 0.9337 | 93.37% |
| Skin irritation | + | 0.5883 | 58.83% |
| Skin corrosion | - | 0.7703 | 77.03% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6485 | 64.85% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7713 | 77.13% |
| skin sensitisation | + | 0.5531 | 55.31% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7210 | 72.10% |
| Acute Oral Toxicity (c) | III | 0.4566 | 45.66% |
| Estrogen receptor binding | - | 0.6484 | 64.84% |
| Androgen receptor binding | - | 0.6989 | 69.89% |
| Thyroid receptor binding | - | 0.7201 | 72.01% |
| Glucocorticoid receptor binding | - | 0.6541 | 65.41% |
| Aromatase binding | - | 0.7541 | 75.41% |
| PPAR gamma | - | 0.8507 | 85.07% |
| Honey bee toxicity | - | 0.9663 | 96.63% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9127 | 91.27% |
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 | 90.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.73% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.53% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.15% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136239716 |
| LOTUS | LTS0099442 |
| wikiData | Q105244323 |