1-[5-(4-Acetyl-3-methyloxolan-2-yl)oxy-4-methyloxolan-3-yl]ethanone
| Internal ID | 401bfff5-037b-4cdf-ac88-b3e7ca1c26d9 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 1-[5-(4-acetyl-3-methyloxolan-2-yl)oxy-4-methyloxolan-3-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O5/c1-7-11(9(3)15)5-17-13(7)19-14-8(2)12(6-18-14)10(4)16/h7-8,11-14H,5-6H2,1-4H3 |
| InChI Key | LOKALHOVFCLNSO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O5 |
| Molecular Weight | 270.32 g/mol |
| Exact Mass | 270.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-[5-(4-Acetyl-3-methyloxolan-2-yl)oxy-4-methyloxolan-3-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-5-4-acetyl-3-methyloxolan-2-yloxy-4-methyloxolan-3-ylethanone.jpg "2D Structure of 1-[5-(4-Acetyl-3-methyloxolan-2-yl)oxy-4-methyloxolan-3-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9566 | 95.66% |
| Caco-2 | - | 0.5953 | 59.53% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6258 | 62.58% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9505 | 95.05% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7660 | 76.60% |
| P-glycoprotein inhibitior | - | 0.6911 | 69.11% |
| P-glycoprotein substrate | - | 0.9403 | 94.03% |
| CYP3A4 substrate | - | 0.5236 | 52.36% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.8346 | 83.46% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.7796 | 77.96% |
| CYP2C8 inhibition | - | 0.9501 | 95.01% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5913 | 59.13% |
| Eye corrosion | - | 0.8841 | 88.41% |
| Eye irritation | - | 0.6048 | 60.48% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.7446 | 74.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8432 | 84.32% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5372 | 53.72% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6343 | 63.43% |
| Acute Oral Toxicity (c) | III | 0.6782 | 67.82% |
| Estrogen receptor binding | + | 0.6383 | 63.83% |
| Androgen receptor binding | - | 0.5729 | 57.29% |
| Thyroid receptor binding | - | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | - | 0.5434 | 54.34% |
| Aromatase binding | - | 0.7321 | 73.21% |
| PPAR gamma | - | 0.6964 | 69.64% |
| Honey bee toxicity | - | 0.7986 | 79.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7255 | 72.55% |
| Fish aquatic toxicity | + | 0.7829 | 78.29% |
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 | 92.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.04% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.00% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74065311 |
| LOTUS | LTS0258115 |
| wikiData | Q104171162 |