Methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate
| Internal ID | 31d4ee1b-f8f5-42ff-8d1d-ccde528412df |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate |
| SMILES (Canonical) | CCCCC1(C=CC(=C2C(=O)C(=CC(=O)OC)OC2=O)O1)C |
| SMILES (Isomeric) | CCCCC1(C=CC(=C2C(=O)C(=CC(=O)OC)OC2=O)O1)C |
| InChI | InChI=1S/C16H18O6/c1-4-5-7-16(2)8-6-10(22-16)13-14(18)11(21-15(13)19)9-12(17)20-3/h6,8-9H,4-5,7H2,1-3H3 |
| InChI Key | JXPYUBCGMFPIBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-4-5-butyl-5-methylfuran-2-ylidene-35-dioxooxolan-2-ylideneacetate.jpg "2D Structure of Methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.6693 | 66.93% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6738 | 67.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8142 | 81.42% |
| OATP1B3 inhibitior | + | 0.8879 | 88.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6885 | 68.85% |
| P-glycoprotein inhibitior | - | 0.7049 | 70.49% |
| P-glycoprotein substrate | - | 0.6899 | 68.99% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.7201 | 72.01% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.7492 | 74.92% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.7323 | 73.23% |
| CYP2C8 inhibition | + | 0.5239 | 52.39% |
| CYP inhibitory promiscuity | - | 0.7475 | 74.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4849 | 48.49% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.7060 | 70.60% |
| Skin irritation | - | 0.6217 | 62.17% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6950 | 69.50% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.8091 | 80.91% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6713 | 67.13% |
| Acute Oral Toxicity (c) | III | 0.5845 | 58.45% |
| Estrogen receptor binding | + | 0.7716 | 77.16% |
| Androgen receptor binding | + | 0.6945 | 69.45% |
| Thyroid receptor binding | + | 0.6435 | 64.35% |
| Glucocorticoid receptor binding | + | 0.7471 | 74.71% |
| Aromatase binding | + | 0.7599 | 75.99% |
| PPAR gamma | + | 0.6776 | 67.76% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8963 | 89.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 88.17% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.24% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.81% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.70% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.84% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.27% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.59% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.55% | 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 | 162923676 |
| LOTUS | LTS0229597 |
| wikiData | Q105136716 |