1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
| Internal ID | af7a5f1c-c085-473b-9ee9-29f999180740 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O2/c1-8-6-7-9(2)14(4,5)11(8)13-12(16-13)10(3)15/h6,9,11-13H,7H2,1-5H3/t9-,11-,12-,13-/m0/s1 |
| InChI Key | FPECDAJIQRWOLQ-BQUFFADESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O2 |
| Molecular Weight | 222.32 g/mol |
| Exact Mass | 222.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-2r3s-3-1r5s-2566-tetramethylcyclohex-2-en-1-yloxiran-2-ylethanone.jpg "2D Structure of 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7394 | 73.94% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6328 | 63.28% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8297 | 82.97% |
| P-glycoprotein inhibitior | - | 0.8673 | 86.73% |
| P-glycoprotein substrate | - | 0.9204 | 92.04% |
| CYP3A4 substrate | + | 0.5196 | 51.96% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.6262 | 62.62% |
| CYP2C19 inhibition | + | 0.5732 | 57.32% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.5447 | 54.47% |
| CYP2C8 inhibition | - | 0.9221 | 92.21% |
| CYP inhibitory promiscuity | + | 0.5473 | 54.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7028 | 70.28% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9247 | 92.47% |
| Eye irritation | - | 0.6421 | 64.21% |
| Skin irritation | + | 0.5612 | 56.12% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5346 | 53.46% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | + | 0.7343 | 73.43% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6826 | 68.26% |
| Estrogen receptor binding | - | 0.5493 | 54.93% |
| Androgen receptor binding | - | 0.6116 | 61.16% |
| Thyroid receptor binding | - | 0.7385 | 73.85% |
| Glucocorticoid receptor binding | - | 0.7210 | 72.10% |
| Aromatase binding | - | 0.7982 | 79.82% |
| PPAR gamma | - | 0.6549 | 65.49% |
| Honey bee toxicity | - | 0.9153 | 91.53% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9367 | 93.67% |
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 | 93.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.88% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.12% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162911834 |
| LOTUS | LTS0273445 |
| wikiData | Q104999114 |