3-Isopropyl-5-acetoxycyclohexene-2-one
| Internal ID | 6c21157a-02a9-4633-a20c-c7bc9cff901e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate |
| SMILES (Canonical) | CC(C)C1=CC(=O)CC(C1)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=CC(=O)C[C@H](C1)OC(=O)C |
| InChI | InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1 |
| InChI Key | WDBAEUGYJCJMES-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H16O3 |
| Molecular Weight | 196.24 g/mol |
| Exact Mass | 196.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| WDBAEUGYJCJMES-NSHDSACASA- |
| InChI=1/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7556 | 75.56% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8691 | 86.91% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.8977 | 89.77% |
| CYP3A4 substrate | - | 0.5636 | 56.36% |
| CYP2C9 substrate | - | 0.7707 | 77.07% |
| CYP2D6 substrate | - | 0.9060 | 90.60% |
| CYP3A4 inhibition | - | 0.9139 | 91.39% |
| CYP2C9 inhibition | - | 0.8127 | 81.27% |
| CYP2C19 inhibition | - | 0.6567 | 65.67% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.8708 | 87.08% |
| CYP2C8 inhibition | - | 0.9856 | 98.56% |
| CYP inhibitory promiscuity | - | 0.8725 | 87.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6362 | 63.62% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.8135 | 81.35% |
| Eye irritation | + | 0.6254 | 62.54% |
| Skin irritation | - | 0.6025 | 60.25% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6512 | 65.12% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | + | 0.5840 | 58.40% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.6247 | 62.47% |
| Estrogen receptor binding | - | 0.9295 | 92.95% |
| Androgen receptor binding | - | 0.5909 | 59.09% |
| Thyroid receptor binding | - | 0.8736 | 87.36% |
| Glucocorticoid receptor binding | - | 0.7394 | 73.94% |
| Aromatase binding | - | 0.7856 | 78.56% |
| PPAR gamma | - | 0.8352 | 83.52% |
| Honey bee toxicity | - | 0.8891 | 88.91% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.62% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.36% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.01% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.88% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
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