6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2-methoxynaphthalene-1,4-dione
| Internal ID | 9bfd77d3-d457-4cb9-8c86-cfc318a89723 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2-methoxynaphthalene-1,4-dione |
| SMILES (Canonical) | CC1(CCCC(=C)C1CCC2=CC3=C(C=C2)C(=O)C(=CC3=O)OC)C |
| SMILES (Isomeric) | CC1(CCCC(=C)[C@@H]1CCC2=CC3=C(C=C2)C(=O)C(=CC3=O)OC)C |
| InChI | InChI=1S/C22H26O3/c1-14-6-5-11-22(2,3)18(14)10-8-15-7-9-16-17(12-15)19(23)13-20(25-4)21(16)24/h7,9,12-13,18H,1,5-6,8,10-11H2,2-4H3/t18-/m0/s1 |
| InChI Key | QIXSHDMCYJRFNH-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2-methoxynaphthalene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-1r-22-dimethyl-6-methylidenecyclohexylethyl-2-methoxynaphthalene-14-dione.jpg "2D Structure of 6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2-methoxynaphthalene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8108 | 81.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.8799 | 87.99% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8569 | 85.69% |
| P-glycoprotein inhibitior | + | 0.6106 | 61.06% |
| P-glycoprotein substrate | - | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.6297 | 62.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.6651 | 66.51% |
| CYP2C9 inhibition | + | 0.5721 | 57.21% |
| CYP2C19 inhibition | + | 0.6759 | 67.59% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | + | 0.6126 | 61.26% |
| CYP2C8 inhibition | + | 0.6467 | 64.67% |
| CYP inhibitory promiscuity | - | 0.5267 | 52.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9263 | 92.63% |
| Carcinogenicity (trinary) | Non-required | 0.5986 | 59.86% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7164 | 71.64% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8956 | 89.56% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5413 | 54.13% |
| skin sensitisation | - | 0.7026 | 70.26% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8099 | 80.99% |
| Acute Oral Toxicity (c) | III | 0.6986 | 69.86% |
| Estrogen receptor binding | + | 0.5921 | 59.21% |
| Androgen receptor binding | + | 0.7432 | 74.32% |
| Thyroid receptor binding | + | 0.6639 | 66.39% |
| Glucocorticoid receptor binding | + | 0.7404 | 74.04% |
| Aromatase binding | + | 0.7623 | 76.23% |
| PPAR gamma | + | 0.6850 | 68.50% |
| Honey bee toxicity | - | 0.7335 | 73.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.98% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.95% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.38% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.37% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.02% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.52% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.62% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.96% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.53% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.50% | 85.31% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.09% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.78% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.95% | 93.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.76% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.12% | 97.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.00% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162939698 |
| LOTUS | LTS0006913 |
| wikiData | Q105222468 |