4a,5-Dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
| Internal ID | 4ed867db-6445-415f-968f-4206a9edc187 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1CCCC2=CC(=O)C=CC12C |
| SMILES (Isomeric) | CC1CCCC2=CC(=O)C=CC12C |
| InChI | InChI=1S/C12H16O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h6-9H,3-5H2,1-2H3 |
| InChI Key | GCQBBQFHAVKHMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O |
| Molecular Weight | 176.25 g/mol |
| Exact Mass | 176.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9449 | 94.49% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4473 | 44.73% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8970 | 89.70% |
| P-glycoprotein inhibitior | - | 0.9837 | 98.37% |
| P-glycoprotein substrate | - | 0.9215 | 92.15% |
| CYP3A4 substrate | + | 0.5591 | 55.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8985 | 89.85% |
| CYP2C9 inhibition | - | 0.8448 | 84.48% |
| CYP2C19 inhibition | - | 0.7169 | 71.69% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | - | 0.7343 | 73.43% |
| CYP2C8 inhibition | - | 0.8218 | 82.18% |
| CYP inhibitory promiscuity | - | 0.6794 | 67.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4356 | 43.56% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.4820 | 48.20% |
| Skin irritation | + | 0.5720 | 57.20% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.7982 | 79.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5880 | 58.80% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | + | 0.8459 | 84.59% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6268 | 62.68% |
| Acute Oral Toxicity (c) | III | 0.7441 | 74.41% |
| Estrogen receptor binding | - | 0.8273 | 82.73% |
| Androgen receptor binding | + | 0.5346 | 53.46% |
| Thyroid receptor binding | - | 0.8239 | 82.39% |
| Glucocorticoid receptor binding | - | 0.6823 | 68.23% |
| Aromatase binding | - | 0.7929 | 79.29% |
| PPAR gamma | - | 0.8603 | 86.03% |
| Honey bee toxicity | - | 0.9567 | 95.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.36% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.54% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.97% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.71% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.44% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.80% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.93% | 99.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.81% | 91.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.89% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75151467 |
| LOTUS | LTS0035418 |
| wikiData | Q105006410 |