(4-Butan-2-yl-3-hydroxy-6-oxocyclohexen-1-yl) 2-methylbut-2-enoate
| Internal ID | e1febb74-e54b-46e3-a525-5a1edf81c4f2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (4-butan-2-yl-3-hydroxy-6-oxocyclohexen-1-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-5-9(3)11-7-13(17)14(8-12(11)16)19-15(18)10(4)6-2/h6,8-9,11-12,16H,5,7H2,1-4H3 |
| InChI Key | ZPCDMUKEHIEOLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.4882 | 48.82% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8367 | 83.67% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5963 | 59.63% |
| P-glycoprotein inhibitior | - | 0.8850 | 88.50% |
| P-glycoprotein substrate | - | 0.8180 | 81.80% |
| CYP3A4 substrate | - | 0.5416 | 54.16% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8926 | 89.26% |
| CYP3A4 inhibition | - | 0.6039 | 60.39% |
| CYP2C9 inhibition | - | 0.8745 | 87.45% |
| CYP2C19 inhibition | - | 0.6797 | 67.97% |
| CYP2D6 inhibition | - | 0.8215 | 82.15% |
| CYP1A2 inhibition | - | 0.9065 | 90.65% |
| CYP2C8 inhibition | - | 0.9616 | 96.16% |
| CYP inhibitory promiscuity | - | 0.8544 | 85.44% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8382 | 83.82% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.6805 | 68.05% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4316 | 43.16% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5942 | 59.42% |
| skin sensitisation | - | 0.6576 | 65.76% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6281 | 62.81% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5860 | 58.60% |
| Acute Oral Toxicity (c) | III | 0.4378 | 43.78% |
| Estrogen receptor binding | - | 0.6407 | 64.07% |
| Androgen receptor binding | - | 0.7820 | 78.20% |
| Thyroid receptor binding | - | 0.7415 | 74.15% |
| Glucocorticoid receptor binding | - | 0.5313 | 53.13% |
| Aromatase binding | - | 0.6908 | 69.08% |
| PPAR gamma | - | 0.6617 | 66.17% |
| Honey bee toxicity | - | 0.6713 | 67.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 97.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.83% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.07% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.61% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.60% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162912110 |
| LOTUS | LTS0134520 |
| wikiData | Q105380838 |