(R)-4-hydroxy-2-ethyl-2-cyclohexen-1-one
| Internal ID | c095ebf1-6549-4d8f-9264-908fbeb1024f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4R)-2-ethyl-4-hydroxycyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12O2/c1-2-6-5-7(9)3-4-8(6)10/h5,7,9H,2-4H2,1H3/t7-/m1/s1 |
| InChI Key | XPMSNKCKSZRCNB-SSDOTTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H12O2 |
| Molecular Weight | 140.18 g/mol |
| Exact Mass | 140.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7793 | 77.93% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8372 | 83.72% |
| OATP2B1 inhibitior | - | 0.8417 | 84.17% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein inhibitior | - | 0.9859 | 98.59% |
| P-glycoprotein substrate | - | 0.9556 | 95.56% |
| CYP3A4 substrate | - | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.8747 | 87.47% |
| CYP2C9 inhibition | - | 0.9332 | 93.32% |
| CYP2C19 inhibition | - | 0.9056 | 90.56% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.9103 | 91.03% |
| CYP2C8 inhibition | - | 0.9910 | 99.10% |
| CYP inhibitory promiscuity | - | 0.7626 | 76.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6006 | 60.06% |
| Eye corrosion | - | 0.8966 | 89.66% |
| Eye irritation | + | 0.9737 | 97.37% |
| Skin irritation | + | 0.5406 | 54.06% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6440 | 64.40% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | + | 0.8020 | 80.20% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6257 | 62.57% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6829 | 68.29% |
| Acute Oral Toxicity (c) | III | 0.7491 | 74.91% |
| Estrogen receptor binding | - | 0.9688 | 96.88% |
| Androgen receptor binding | - | 0.9075 | 90.75% |
| Thyroid receptor binding | - | 0.9132 | 91.32% |
| Glucocorticoid receptor binding | - | 0.9173 | 91.73% |
| Aromatase binding | - | 0.9155 | 91.55% |
| PPAR gamma | - | 0.9193 | 91.93% |
| Honey bee toxicity | - | 0.9691 | 96.91% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.72% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.82% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132542145 |
| LOTUS | LTS0142492 |
| wikiData | Q105338851 |