4a,8-Dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
| Internal ID | 4a876162-3863-4be8-b9a3-6cf534304e3f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h9,11H,3-8H2,1-2H3 |
| InChI Key | XMPCQTDMPUUQFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O |
| Molecular Weight | 180.29 g/mol |
| Exact Mass | 180.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.18 |
| 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 | + | 0.8981 | 89.81% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4935 | 49.35% |
| OATP2B1 inhibitior | - | 0.8371 | 83.71% |
| OATP1B1 inhibitior | + | 0.9447 | 94.47% |
| OATP1B3 inhibitior | + | 0.9846 | 98.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8279 | 82.79% |
| P-glycoprotein inhibitior | - | 0.9282 | 92.82% |
| P-glycoprotein substrate | - | 0.9546 | 95.46% |
| CYP3A4 substrate | + | 0.5320 | 53.20% |
| CYP2C9 substrate | - | 0.7483 | 74.83% |
| CYP2D6 substrate | - | 0.7683 | 76.83% |
| CYP3A4 inhibition | - | 0.8790 | 87.90% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9671 | 96.71% |
| CYP1A2 inhibition | - | 0.8221 | 82.21% |
| CYP2C8 inhibition | - | 0.9411 | 94.11% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.8553 | 85.53% |
| Eye irritation | + | 0.8013 | 80.13% |
| Skin irritation | + | 0.5994 | 59.94% |
| Skin corrosion | - | 0.8228 | 82.28% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6348 | 63.48% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6344 | 63.44% |
| skin sensitisation | + | 0.7789 | 77.89% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6789 | 67.89% |
| Acute Oral Toxicity (c) | III | 0.8879 | 88.79% |
| Estrogen receptor binding | - | 0.8621 | 86.21% |
| Androgen receptor binding | - | 0.5838 | 58.38% |
| Thyroid receptor binding | - | 0.8881 | 88.81% |
| Glucocorticoid receptor binding | - | 0.8694 | 86.94% |
| Aromatase binding | - | 0.8230 | 82.30% |
| PPAR gamma | - | 0.7872 | 78.72% |
| Honey bee toxicity | - | 0.9071 | 90.71% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9203 | 92.03% |
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 | 93.58% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.80% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.85% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.48% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.28% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14298890 |
| LOTUS | LTS0188232 |
| wikiData | Q104201142 |