3,5-Diethyl-5-(2-ethylhex-3-enyl)furan-2-one
| Internal ID | 15fa92fe-bb9b-41d8-8149-4e1ca8e6f9bf |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3,5-diethyl-5-(2-ethylhex-3-enyl)furan-2-one |
| SMILES (Canonical) | CCC=CC(CC)CC1(C=C(C(=O)O1)CC)CC |
| SMILES (Isomeric) | CCC=CC(CC)CC1(C=C(C(=O)O1)CC)CC |
| InChI | InChI=1S/C16H26O2/c1-5-9-10-13(6-2)11-16(8-4)12-14(7-3)15(17)18-16/h9-10,12-13H,5-8,11H2,1-4H3 |
| InChI Key | LTZNAWIQNGLESM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8061 | 80.61% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5956 | 59.56% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8157 | 81.57% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5065 | 50.65% |
| P-glycoprotein inhibitior | - | 0.8787 | 87.87% |
| P-glycoprotein substrate | - | 0.8923 | 89.23% |
| CYP3A4 substrate | - | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.8930 | 89.30% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.6922 | 69.22% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.7655 | 76.55% |
| CYP2C8 inhibition | - | 0.8910 | 89.10% |
| CYP inhibitory promiscuity | - | 0.6239 | 62.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.8885 | 88.85% |
| Eye irritation | + | 0.5435 | 54.35% |
| Skin irritation | + | 0.5639 | 56.39% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5468 | 54.68% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | + | 0.8090 | 80.90% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7075 | 70.75% |
| Acute Oral Toxicity (c) | III | 0.8400 | 84.00% |
| Estrogen receptor binding | - | 0.5409 | 54.09% |
| Androgen receptor binding | - | 0.5722 | 57.22% |
| Thyroid receptor binding | + | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | - | 0.6280 | 62.80% |
| Aromatase binding | - | 0.6242 | 62.42% |
| PPAR gamma | + | 0.5566 | 55.66% |
| Honey bee toxicity | - | 0.7787 | 77.87% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8967 | 89.67% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.57% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.93% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.02% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73020799 |
| LOTUS | LTS0011631 |
| wikiData | Q105157293 |