Methyl 2-ethyl-4-(5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl)-2-methyl-3-oxobutanoate
| Internal ID | 5e089e63-de2e-4a68-b83c-2aa1bcb94a68 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | methyl 2-ethyl-4-(5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl)-2-methyl-3-oxobutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3 |
| InChI Key | VOYCJQSSBDMXNQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H22O6 |
| Molecular Weight | 286.32 g/mol |
| Exact Mass | 286.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Methyl 2-ethyl-4-(5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl)-2-methyl-3-oxobutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9339 | 93.39% |
| Caco-2 | + | 0.5487 | 54.87% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6858 | 68.58% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8098 | 80.98% |
| P-glycoprotein inhibitior | - | 0.8333 | 83.33% |
| P-glycoprotein substrate | - | 0.6254 | 62.54% |
| CYP3A4 substrate | + | 0.5792 | 57.92% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.6398 | 63.98% |
| CYP2C9 inhibition | - | 0.7409 | 74.09% |
| CYP2C19 inhibition | - | 0.8179 | 81.79% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.8506 | 85.06% |
| CYP2C8 inhibition | - | 0.7721 | 77.21% |
| CYP inhibitory promiscuity | - | 0.9117 | 91.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6169 | 61.69% |
| Eye corrosion | - | 0.9602 | 96.02% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.7116 | 71.16% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6216 | 62.16% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5104 | 51.04% |
| skin sensitisation | - | 0.8239 | 82.39% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6080 | 60.80% |
| Acute Oral Toxicity (c) | III | 0.4333 | 43.33% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.5390 | 53.90% |
| Thyroid receptor binding | + | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | - | 0.6347 | 63.47% |
| Aromatase binding | - | 0.6692 | 66.92% |
| PPAR gamma | - | 0.6675 | 66.75% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8980 | 89.80% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.66% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.17% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.94% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.57% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.16% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14630538 |
| LOTUS | LTS0152377 |
| wikiData | Q105290530 |