2-Methoxy-6-propylcyclohexa-2,5-diene-1,4-dione
| Internal ID | 882cd8dc-7ea3-4a59-8bf2-ecf280c38ae4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CCCC1=CC(=O)C=C(C1=O)OC |
| SMILES (Isomeric) | CCCC1=CC(=O)C=C(C1=O)OC |
| InChI | InChI=1S/C10H12O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6H,3-4H2,1-2H3 |
| InChI Key | LDSWZTLIQOJYJT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 15477-00-6 |
| 2-Methoxy-6-propyl-p-benzoquinone |
| p-Benzoquinone, 2-methoxy-6-propyl- |
| 2-Propyl-6-methoxy-2,5-cyclohexadiene-1,4-dione |
| DTXSID70165716 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.9099 | 90.99% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8380 | 83.80% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9739 | 97.39% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8934 | 89.34% |
| P-glycoprotein inhibitior | - | 0.9633 | 96.33% |
| P-glycoprotein substrate | - | 0.8803 | 88.03% |
| CYP3A4 substrate | - | 0.6281 | 62.81% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.9241 | 92.41% |
| CYP2C9 inhibition | - | 0.8343 | 83.43% |
| CYP2C19 inhibition | - | 0.7291 | 72.91% |
| CYP2D6 inhibition | - | 0.8407 | 84.07% |
| CYP1A2 inhibition | - | 0.6385 | 63.85% |
| CYP2C8 inhibition | - | 0.8154 | 81.54% |
| CYP inhibitory promiscuity | - | 0.6460 | 64.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7040 | 70.40% |
| Carcinogenicity (trinary) | Non-required | 0.5588 | 55.88% |
| Eye corrosion | - | 0.8282 | 82.82% |
| Eye irritation | + | 0.9276 | 92.76% |
| Skin irritation | - | 0.6325 | 63.25% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5136 | 51.36% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5039 | 50.39% |
| skin sensitisation | + | 0.5397 | 53.97% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6871 | 68.71% |
| Acute Oral Toxicity (c) | III | 0.6705 | 67.05% |
| Estrogen receptor binding | - | 0.7868 | 78.68% |
| Androgen receptor binding | - | 0.6264 | 62.64% |
| Thyroid receptor binding | - | 0.7763 | 77.63% |
| Glucocorticoid receptor binding | - | 0.8659 | 86.59% |
| Aromatase binding | - | 0.8848 | 88.48% |
| PPAR gamma | - | 0.8239 | 82.39% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9017 | 90.17% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.73% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.62% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.68% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.91% | 95.93% |
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 | 3084231 |
| LOTUS | LTS0047973 |
| wikiData | Q83034951 |