3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
| Internal ID | 8859ad1e-15c3-4d55-840e-ac195aed3ed5 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-6,8,12H,7H2,1-2H3/b4-3+,6-5+ |
| InChI Key | YMVSQSLGMRTXPS-VNKDHWASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one |
![2D Structure of 3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-e-3-hydroxybut-1-enyl-4-e-prop-1-enyl-2h-furan-5-one.jpg "2D Structure of 3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.7657 | 76.57% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8034 | 80.34% |
| OATP2B1 inhibitior | - | 0.8664 | 86.64% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9660 | 96.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8871 | 88.71% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | - | 0.6116 | 61.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.9423 | 94.23% |
| CYP2C9 inhibition | - | 0.9220 | 92.20% |
| CYP2C19 inhibition | - | 0.8951 | 89.51% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.6550 | 65.50% |
| CYP2C8 inhibition | - | 0.9807 | 98.07% |
| CYP inhibitory promiscuity | - | 0.7610 | 76.10% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8644 | 86.44% |
| Carcinogenicity (trinary) | Non-required | 0.5744 | 57.44% |
| Eye corrosion | - | 0.6716 | 67.16% |
| Eye irritation | + | 0.5647 | 56.47% |
| Skin irritation | + | 0.5826 | 58.26% |
| Skin corrosion | - | 0.7784 | 77.84% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7402 | 74.02% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6493 | 64.93% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6146 | 61.46% |
| Acute Oral Toxicity (c) | III | 0.6137 | 61.37% |
| Estrogen receptor binding | - | 0.9264 | 92.64% |
| Androgen receptor binding | - | 0.7647 | 76.47% |
| Thyroid receptor binding | - | 0.7864 | 78.64% |
| Glucocorticoid receptor binding | - | 0.8275 | 82.75% |
| Aromatase binding | - | 0.8400 | 84.00% |
| PPAR gamma | - | 0.6883 | 68.83% |
| Honey bee toxicity | - | 0.8823 | 88.23% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.7543 | 75.43% |
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 | 93.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.87% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86573697 |
| LOTUS | LTS0058246 |
| wikiData | Q77379223 |