2-[(2,4,8,8a-Tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
| Internal ID | d47a745b-9931-4e38-a7b3-e2620f5308b1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-[(2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O3/c1-14-11-21(3,13-22(4)15(2)7-6-8-18(14)22)12-16-9-17(23)10-19(25-5)20(16)24/h7,9-10,14,18H,6,8,11-13H2,1-5H3 |
| InChI Key | WAAPADPEUWXEFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(2,4,8,8a-Tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d39e8310-85cf-11ee-ac75-c99b2d76c5e6.jpg "2D Structure of 2-[(2,4,8,8a-Tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8416 | 84.16% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7551 | 75.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7553 | 75.53% |
| P-glycoprotein inhibitior | + | 0.6697 | 66.97% |
| P-glycoprotein substrate | - | 0.6708 | 67.08% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.8668 | 86.68% |
| CYP2C9 inhibition | - | 0.7804 | 78.04% |
| CYP2C19 inhibition | - | 0.7104 | 71.04% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.7477 | 74.77% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | - | 0.7342 | 73.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9263 | 92.63% |
| Carcinogenicity (trinary) | Non-required | 0.5243 | 52.43% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.6121 | 61.21% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8301 | 83.01% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | - | 0.6873 | 68.73% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6344 | 63.44% |
| Acute Oral Toxicity (c) | III | 0.6906 | 69.06% |
| Estrogen receptor binding | + | 0.7354 | 73.54% |
| Androgen receptor binding | + | 0.7265 | 72.65% |
| Thyroid receptor binding | + | 0.5390 | 53.90% |
| Glucocorticoid receptor binding | + | 0.7301 | 73.01% |
| Aromatase binding | + | 0.8048 | 80.48% |
| PPAR gamma | + | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.7962 | 79.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.23% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.32% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.45% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.77% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.25% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.35% | 92.94% |
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 | 162995636 |
| LOTUS | LTS0223497 |
| wikiData | Q105300088 |