(5E)-3-[(E)-3-hydroxyprop-1-enyl]-5-propylidenefuran-2-one
| Internal ID | cfe56b72-4261-4103-a252-c1054db9f9bc |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5E)-3-[(E)-3-hydroxyprop-1-enyl]-5-propylidenefuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-2-4-9-7-8(5-3-6-11)10(12)13-9/h3-5,7,11H,2,6H2,1H3/b5-3+,9-4+ |
| InChI Key | YGPGUEZTBZXORL-BMVOEDMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5E)-3-[(E)-3-hydroxyprop-1-enyl]-5-propylidenefuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e-3-e-3-hydroxyprop-1-enyl-5-propylidenefuran-2-one.jpg "2D Structure of (5E)-3-[(E)-3-hydroxyprop-1-enyl]-5-propylidenefuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8684 | 86.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7193 | 71.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8880 | 88.80% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9348 | 93.48% |
| CYP3A4 substrate | - | 0.5683 | 56.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.9606 | 96.06% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.7990 | 79.90% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.6220 | 62.20% |
| CYP2C8 inhibition | - | 0.8997 | 89.97% |
| CYP inhibitory promiscuity | - | 0.6382 | 63.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.8233 | 82.33% |
| Eye irritation | + | 0.8482 | 84.82% |
| Skin irritation | + | 0.5500 | 55.00% |
| Skin corrosion | - | 0.7551 | 75.51% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6022 | 60.22% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6228 | 62.28% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5079 | 50.79% |
| Acute Oral Toxicity (c) | III | 0.7702 | 77.02% |
| Estrogen receptor binding | - | 0.5835 | 58.35% |
| Androgen receptor binding | - | 0.8622 | 86.22% |
| Thyroid receptor binding | - | 0.7175 | 71.75% |
| Glucocorticoid receptor binding | - | 0.8223 | 82.23% |
| Aromatase binding | - | 0.6440 | 64.40% |
| PPAR gamma | - | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.9660 | 96.60% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6563 | 65.63% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.25% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.60% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.71% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10888517 |
| LOTUS | LTS0261604 |
| wikiData | Q105348195 |