2-Ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione
| Internal ID | f418ab91-cc70-46b6-a441-ac9fae791e08 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-3-7-4-5-8(12)9-10(15-7)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3 |
| InChI Key | WZCINOZWJGKJQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-Ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-ethyl-8-methyl-2348-tetrahydrofuro34-boxepine-56-dione.jpg "2D Structure of 2-Ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.7976 | 79.76% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 0.8460 | 84.60% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9325 | 93.25% |
| P-glycoprotein inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein substrate | - | 0.9079 | 90.79% |
| CYP3A4 substrate | - | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.7720 | 77.20% |
| CYP2C9 inhibition | - | 0.7998 | 79.98% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.5535 | 55.35% |
| CYP2C8 inhibition | - | 0.9406 | 94.06% |
| CYP inhibitory promiscuity | - | 0.8361 | 83.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5160 | 51.60% |
| Eye corrosion | - | 0.9322 | 93.22% |
| Eye irritation | + | 0.5586 | 55.86% |
| Skin irritation | - | 0.5866 | 58.66% |
| Skin corrosion | - | 0.8617 | 86.17% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6406 | 64.06% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7907 | 79.07% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.5482 | 54.82% |
| Estrogen receptor binding | - | 0.5435 | 54.35% |
| Androgen receptor binding | - | 0.5408 | 54.08% |
| Thyroid receptor binding | - | 0.8109 | 81.09% |
| Glucocorticoid receptor binding | - | 0.8206 | 82.06% |
| Aromatase binding | - | 0.8946 | 89.46% |
| PPAR gamma | - | 0.7480 | 74.80% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9345 | 93.45% |
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 | 93.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.30% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.70% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12443341 |
| LOTUS | LTS0250788 |
| wikiData | Q105322954 |