4a,8-Dimethyl-4,4a,5,6,7,8-hexahydro-3H-
| Internal ID | f871af51-d080-4230-901b-527b975d16d4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3/t9-,12?/m0/s1 |
| InChI Key | KLTKQWRPJDRMTL-QHGLUPRGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H18O |
| Molecular Weight | 178.27 g/mol |
| Exact Mass | 178.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.10 |
| 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 | + | 0.9268 | 92.68% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4754 | 47.54% |
| OATP2B1 inhibitior | - | 0.8359 | 83.59% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9860 | 98.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7806 | 78.06% |
| P-glycoprotein inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein substrate | - | 0.9434 | 94.34% |
| CYP3A4 substrate | + | 0.5258 | 52.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8203 | 82.03% |
| CYP2C9 inhibition | - | 0.8508 | 85.08% |
| CYP2C19 inhibition | - | 0.7365 | 73.65% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8382 | 83.82% |
| CYP2C8 inhibition | - | 0.9316 | 93.16% |
| CYP inhibitory promiscuity | - | 0.8348 | 83.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4483 | 44.83% |
| Eye corrosion | - | 0.9695 | 96.95% |
| Eye irritation | - | 0.5222 | 52.22% |
| Skin irritation | + | 0.5221 | 52.21% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6417 | 64.17% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5381 | 53.81% |
| skin sensitisation | + | 0.8208 | 82.08% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7387 | 73.87% |
| Acute Oral Toxicity (c) | III | 0.7845 | 78.45% |
| Estrogen receptor binding | - | 0.9283 | 92.83% |
| Androgen receptor binding | + | 0.5477 | 54.77% |
| Thyroid receptor binding | - | 0.8391 | 83.91% |
| Glucocorticoid receptor binding | - | 0.8339 | 83.39% |
| Aromatase binding | - | 0.7715 | 77.15% |
| PPAR gamma | - | 0.7701 | 77.01% |
| Honey bee toxicity | - | 0.9286 | 92.86% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 | 95.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.19% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.13% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.62% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.70% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.28% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.81% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 130697101 |
| LOTUS | LTS0028156 |
| wikiData | Q77387327 |