4alpha-(3-Methyl-4-formyloxy-hexyl)-3alpha-methyl-2-oxetanone
| Internal ID | 152aece5-5a70-407b-85ca-e928ed922b07 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [4-hydroxy-6-[(2R,3R)-3-methyl-4-oxooxetan-2-yl]hexan-2-yl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O5/c1-7(15-6-12)5-9(13)3-4-10-8(2)11(14)16-10/h6-10,13H,3-5H2,1-2H3/t7?,8-,9?,10-/m1/s1 |
| InChI Key | QOJDJYDRXZTLLL-QLVNRRSVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H18O5 |
| Molecular Weight | 230.26 g/mol |
| Exact Mass | 230.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| (4-hydroxy-6-((2R,3R)-3-methyl-4-oxooxetan-2-yl)hexan-2-yl) formate |
| [4-hydroxy-6-[(2R,3R)-3-methyl-4-oxooxetan-2-yl]hexan-2-yl] formate |
| RefChem:100616 |
| CHEBI:207186 |
| [4-hydroxy-6-[(2R,3R)-3-methyl-4-oxooxetan-2-yl]hexan-2-yl] ormate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9222 | 92.22% |
| Caco-2 | + | 0.5724 | 57.24% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7888 | 78.88% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9004 | 90.04% |
| P-glycoprotein inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein substrate | - | 0.7721 | 77.21% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.7668 | 76.68% |
| CYP2C9 inhibition | - | 0.9021 | 90.21% |
| CYP2C19 inhibition | - | 0.8737 | 87.37% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.9763 | 97.63% |
| CYP inhibitory promiscuity | - | 0.9884 | 98.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8415 | 84.15% |
| Carcinogenicity (trinary) | Non-required | 0.6483 | 64.83% |
| Eye corrosion | - | 0.9307 | 93.07% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.6013 | 60.13% |
| Skin corrosion | - | 0.8691 | 86.91% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6429 | 64.29% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6190 | 61.90% |
| skin sensitisation | - | 0.8847 | 88.47% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6687 | 66.87% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5191 | 51.91% |
| Acute Oral Toxicity (c) | III | 0.6672 | 66.72% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.8093 | 80.93% |
| Thyroid receptor binding | - | 0.5809 | 58.09% |
| Glucocorticoid receptor binding | + | 0.7014 | 70.14% |
| Aromatase binding | - | 0.7028 | 70.28% |
| PPAR gamma | - | 0.7348 | 73.48% |
| Honey bee toxicity | - | 0.8280 | 82.80% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8323 | 83.23% |
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 | 95.45% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.12% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.53% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.00% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.66% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.06% | 86.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.54% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102103798 |
| LOTUS | LTS0241290 |
| wikiData | Q105224915 |