2-Chloro-5-Methoxy-3-Methylcyclohexa-2,5-Diene-1,4-Dione
| Internal ID | 50f5eb57-49f9-4e04-b242-287fbfaa744f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7ClO3/c1-4-7(9)5(10)3-6(12-2)8(4)11/h3H,1-2H3 |
| InChI Key | SXCLPOXHBILXEY-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C8H7ClO3 |
| Molecular Weight | 186.59 g/mol |
| Exact Mass | 186.0083718 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| RefChem:86296 |
| 2-CL-MMCHDD |
| CHEMBL253141 |
| SCHEMBL31189916 |
| CHEBI:219782 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8554 | 85.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8904 | 89.04% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.9851 | 98.51% |
| CYP3A4 substrate | - | 0.5805 | 58.05% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.8835 | 88.35% |
| CYP2C9 inhibition | - | 0.7707 | 77.07% |
| CYP2C19 inhibition | + | 0.6781 | 67.81% |
| CYP2D6 inhibition | - | 0.8031 | 80.31% |
| CYP1A2 inhibition | - | 0.7080 | 70.80% |
| CYP2C8 inhibition | - | 0.8948 | 89.48% |
| CYP inhibitory promiscuity | - | 0.6620 | 66.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6630 | 66.30% |
| Carcinogenicity (trinary) | Non-required | 0.5608 | 56.08% |
| Eye corrosion | - | 0.7934 | 79.34% |
| Eye irritation | + | 0.8482 | 84.82% |
| Skin irritation | - | 0.5192 | 51.92% |
| Skin corrosion | - | 0.8033 | 80.33% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6431 | 64.31% |
| Micronuclear | + | 0.5681 | 56.81% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.5705 | 57.05% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8460 | 84.60% |
| Acute Oral Toxicity (c) | III | 0.6628 | 66.28% |
| Estrogen receptor binding | - | 0.7297 | 72.97% |
| Androgen receptor binding | - | 0.5295 | 52.95% |
| Thyroid receptor binding | - | 0.8408 | 84.08% |
| Glucocorticoid receptor binding | - | 0.7658 | 76.58% |
| Aromatase binding | - | 0.7100 | 71.00% |
| PPAR gamma | - | 0.8206 | 82.06% |
| Honey bee toxicity | - | 0.8628 | 86.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9492 | 94.92% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.71% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.18% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.42% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.82% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.38% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.02% | 94.45% |
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 | 23634447 |
| LOTUS | LTS0271754 |
| wikiData | Q77503731 |