(4aR,8R)-4a,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
| Internal ID | ec940fb1-c855-4221-85e4-bdf9e6d66b6f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (4aR,8R)-4a,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h5,7-9H,3-4,6H2,1-2H3/t9-,12-/m1/s1 |
| InChI Key | SPNLYFPIWOEXSG-BXKDBHETSA-N |
| Popularity | 2 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 | 3.00 |
| 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 | + | 0.8998 | 89.98% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.4623 | 46.23% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8672 | 86.72% |
| P-glycoprotein inhibitior | - | 0.9727 | 97.27% |
| P-glycoprotein substrate | - | 0.9118 | 91.18% |
| CYP3A4 substrate | + | 0.5512 | 55.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8942 | 89.42% |
| CYP2C9 inhibition | - | 0.8011 | 80.11% |
| CYP2C19 inhibition | - | 0.7064 | 70.64% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.7608 | 76.08% |
| CYP2C8 inhibition | - | 0.8839 | 88.39% |
| CYP inhibitory promiscuity | - | 0.7319 | 73.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4430 | 44.30% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.5787 | 57.87% |
| Skin irritation | + | 0.5282 | 52.82% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.7870 | 78.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6879 | 68.79% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | + | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7347 | 73.47% |
| Acute Oral Toxicity (c) | III | 0.7647 | 76.47% |
| Estrogen receptor binding | - | 0.9206 | 92.06% |
| Androgen receptor binding | - | 0.5167 | 51.67% |
| Thyroid receptor binding | - | 0.7229 | 72.29% |
| Glucocorticoid receptor binding | - | 0.8296 | 82.96% |
| Aromatase binding | - | 0.8460 | 84.60% |
| PPAR gamma | - | 0.8358 | 83.58% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.05% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.39% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.38% | 82.69% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.59% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.13% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.05% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.07% | 99.29% |
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 | 22790670 |
| LOTUS | LTS0113672 |
| wikiData | Q105257483 |