2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-tridecyl-
| Internal ID | 244c8e7c-e41c-465c-8973-8dfd9c938d7c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-methoxy-6-tridecylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC |
| InChI | InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(21)16-19(23-2)20(17)22/h15-16H,3-14H2,1-2H3 |
| InChI Key | CBEDFJLNGRMUQV-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| AC7-1 cpd |
| RefChem:910008 |
| 5259-06-3 |
| 2-methoxy-6-tridecylcyclohexa-2,5-diene-1,4-dione |
| CHEMBL4463619 |
| 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-tridecyl- |
| SCHEMBL18586437 |
| DTXSID90435463 |
| BDBM50531315 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8218 | 82.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8346 | 83.46% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9727 | 97.27% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7267 | 72.67% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7529 | 75.29% |
| CYP3A4 substrate | - | 0.5545 | 55.45% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.9166 | 91.66% |
| CYP2C9 inhibition | - | 0.8863 | 88.63% |
| CYP2C19 inhibition | - | 0.6588 | 65.88% |
| CYP2D6 inhibition | - | 0.8006 | 80.06% |
| CYP1A2 inhibition | - | 0.6971 | 69.71% |
| CYP2C8 inhibition | - | 0.6218 | 62.18% |
| CYP inhibitory promiscuity | - | 0.7052 | 70.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7886 | 78.86% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9317 | 93.17% |
| Eye irritation | + | 0.6789 | 67.89% |
| Skin irritation | - | 0.6387 | 63.87% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7824 | 78.24% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5914 | 59.14% |
| skin sensitisation | - | 0.6296 | 62.96% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7022 | 70.22% |
| Acute Oral Toxicity (c) | III | 0.7098 | 70.98% |
| Estrogen receptor binding | - | 0.6296 | 62.96% |
| Androgen receptor binding | + | 0.6409 | 64.09% |
| Thyroid receptor binding | + | 0.6125 | 61.25% |
| Glucocorticoid receptor binding | - | 0.5694 | 56.94% |
| Aromatase binding | - | 0.7951 | 79.51% |
| PPAR gamma | + | 0.7162 | 71.62% |
| Honey bee toxicity | - | 0.9531 | 95.31% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7305 | 73.05% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.34% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.45% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.19% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.26% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.10% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.14% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.62% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.52% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.88% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.23% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.73% | 87.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.27% | 92.68% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.61% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
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 | 10087379 |
| LOTUS | LTS0196109 |
| wikiData | Q82250424 |