2-Cyclohexen-1-one, 5-methyl-
| Internal ID | 669def58-2371-4ede-85bb-dd16558f4d37 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h2,4,6H,3,5H2,1H3 |
| InChI Key | NQICQYZVEPBJON-UHFFFAOYSA-N |
| Popularity | 19 references in papers |
| Molecular Formula | C7H10O |
| Molecular Weight | 110.15 g/mol |
| Exact Mass | 110.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 2-Cyclohexen-1-one, 5-methyl- |
| 7214-50-8 |
| 5-methyl-2-cyclohexenone |
| SCHEMBL5791644 |
| DTXSID40334957 |
| (+/-)-5-methyl-cyclohex-2-enone |
| AKOS030240071 |
| EN300-98241 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8995 | 89.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5405 | 54.05% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9647 | 96.47% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9306 | 93.06% |
| P-glycoprotein inhibitior | - | 0.9894 | 98.94% |
| P-glycoprotein substrate | - | 0.9380 | 93.80% |
| CYP3A4 substrate | - | 0.6710 | 67.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8747 | 87.47% |
| CYP3A4 inhibition | - | 0.9651 | 96.51% |
| CYP2C9 inhibition | - | 0.9253 | 92.53% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.7917 | 79.17% |
| CYP2C8 inhibition | - | 0.9965 | 99.65% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6246 | 62.46% |
| Carcinogenicity (trinary) | Non-required | 0.6333 | 63.33% |
| Eye corrosion | + | 0.9566 | 95.66% |
| Eye irritation | + | 0.9836 | 98.36% |
| Skin irritation | + | 0.8189 | 81.89% |
| Skin corrosion | - | 0.7702 | 77.02% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7750 | 77.50% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.8574 | 85.74% |
| skin sensitisation | + | 0.9311 | 93.11% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6672 | 66.72% |
| Acute Oral Toxicity (c) | II | 0.5131 | 51.31% |
| Estrogen receptor binding | - | 0.9873 | 98.73% |
| Androgen receptor binding | - | 0.8309 | 83.09% |
| Thyroid receptor binding | - | 0.9289 | 92.89% |
| Glucocorticoid receptor binding | - | 0.8920 | 89.20% |
| Aromatase binding | - | 0.8043 | 80.43% |
| PPAR gamma | - | 0.9311 | 93.11% |
| Honey bee toxicity | - | 0.9562 | 95.62% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7239 | 72.39% |
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 | 91.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.70% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.33% | 86.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.09% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.06% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.60% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 522446 |
| LOTUS | LTS0163832 |
| wikiData | Q82101045 |