Methyl 2-[3,5-diethyl-5-(2-ethyl-5-oxohex-3-enyl)furan-2-ylidene]acetate
| Internal ID | a8b06060-e43d-412a-987e-96abb2377793 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | methyl 2-[3,5-diethyl-5-(2-ethyl-5-oxohex-3-enyl)furan-2-ylidene]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h9-11,13,15H,6-8,12H2,1-5H3 |
| InChI Key | DCHODBHTJLPAJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[3,5-diethyl-5-(2-ethyl-5-oxohex-3-enyl)furan-2-ylidene]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-35-diethyl-5-2-ethyl-5-oxohex-3-enylfuran-2-ylideneacetate.jpg "2D Structure of Methyl 2-[3,5-diethyl-5-(2-ethyl-5-oxohex-3-enyl)furan-2-ylidene]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.7957 | 79.57% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7275 | 72.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7448 | 74.48% |
| P-glycoprotein inhibitior | - | 0.6475 | 64.75% |
| P-glycoprotein substrate | - | 0.7256 | 72.56% |
| CYP3A4 substrate | + | 0.5844 | 58.44% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.9032 | 90.32% |
| CYP3A4 inhibition | - | 0.9318 | 93.18% |
| CYP2C9 inhibition | - | 0.7981 | 79.81% |
| CYP2C19 inhibition | - | 0.6966 | 69.66% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.7327 | 73.27% |
| CYP2C8 inhibition | - | 0.6693 | 66.93% |
| CYP inhibitory promiscuity | - | 0.5765 | 57.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6084 | 60.84% |
| Eye corrosion | - | 0.9324 | 93.24% |
| Eye irritation | - | 0.7964 | 79.64% |
| Skin irritation | - | 0.6568 | 65.68% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8186 | 81.86% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5273 | 52.73% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.5809 | 58.09% |
| Estrogen receptor binding | + | 0.7658 | 76.58% |
| Androgen receptor binding | + | 0.5528 | 55.28% |
| Thyroid receptor binding | + | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | - | 0.5854 | 58.54% |
| Aromatase binding | - | 0.5647 | 56.47% |
| PPAR gamma | - | 0.4912 | 49.12% |
| Honey bee toxicity | - | 0.6699 | 66.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9397 | 93.97% |
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 | 96.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.41% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.63% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 74929496 |
| LOTUS | LTS0124344 |
| wikiData | Q104975395 |