6alpha-Hydroxy-3-methoxy-4alpha-methyl-2-cyclohexen-1-one
| Internal ID | c946da94-7259-4950-8e89-9ca2b2ac769a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12O3/c1-5-3-6(9)7(10)4-8(5)11-2/h4-6,9H,3H2,1-2H3/t5-,6+/m0/s1 |
| InChI Key | TVFJNQQJLLVFGO-NTSWFWBYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H12O3 |
| Molecular Weight | 156.18 g/mol |
| Exact Mass | 156.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one |
| RefChem:105326 |
| CHEBI:202337 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.6327 | 63.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7834 | 78.34% |
| OATP2B1 inhibitior | - | 0.8432 | 84.32% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9751 | 97.51% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9594 | 95.94% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | - | 0.5716 | 57.16% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.9480 | 94.80% |
| CYP2C9 inhibition | - | 0.9795 | 97.95% |
| CYP2C19 inhibition | - | 0.8581 | 85.81% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8565 | 85.65% |
| CYP2C8 inhibition | - | 0.9850 | 98.50% |
| CYP inhibitory promiscuity | - | 0.9329 | 93.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7371 | 73.71% |
| Carcinogenicity (trinary) | Non-required | 0.6053 | 60.53% |
| Eye corrosion | - | 0.8483 | 84.83% |
| Eye irritation | + | 0.8143 | 81.43% |
| Skin irritation | - | 0.5148 | 51.48% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8266 | 82.66% |
| Micronuclear | - | 0.6668 | 66.68% |
| Hepatotoxicity | + | 0.6065 | 60.65% |
| skin sensitisation | + | 0.5936 | 59.36% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5977 | 59.77% |
| Acute Oral Toxicity (c) | III | 0.5337 | 53.37% |
| Estrogen receptor binding | - | 0.6848 | 68.48% |
| Androgen receptor binding | - | 0.6274 | 62.74% |
| Thyroid receptor binding | - | 0.7799 | 77.99% |
| Glucocorticoid receptor binding | - | 0.6939 | 69.39% |
| Aromatase binding | - | 0.9089 | 90.89% |
| PPAR gamma | - | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.7723 | 77.23% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4354 | 43.54% |
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 | 94.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.92% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.63% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 130904505 |
| LOTUS | LTS0080909 |
| wikiData | Q77370749 |