3-Hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one
| Internal ID | 61128a87-eb63-4660-84a0-e78afec9da8f |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one |
| SMILES (Canonical) | CCCCC=CC1=C(C(OC1=O)(CO)O)C |
| SMILES (Isomeric) | CCCCC=CC1=C(C(OC1=O)(CO)O)C |
| InChI | InChI=1S/C12H18O4/c1-3-4-5-6-7-10-9(2)12(15,8-13)16-11(10)14/h6-7,13,15H,3-5,8H2,1-2H3 |
| InChI Key | NIJVXGHTKASCQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| SCHEMBL16433334 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9333 | 93.33% |
| Caco-2 | + | 0.8895 | 88.95% |
| Blood Brain Barrier | + | 0.6928 | 69.28% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6913 | 69.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | - | 0.9591 | 95.91% |
| P-glycoprotein substrate | - | 0.8962 | 89.62% |
| CYP3A4 substrate | + | 0.5159 | 51.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.8071 | 80.71% |
| CYP2C9 inhibition | - | 0.8822 | 88.22% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.7577 | 75.77% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.9344 | 93.44% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.6454 | 64.54% |
| Skin irritation | - | 0.5660 | 56.60% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4786 | 47.86% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7748 | 77.48% |
| Acute Oral Toxicity (c) | III | 0.6451 | 64.51% |
| Estrogen receptor binding | - | 0.7765 | 77.65% |
| Androgen receptor binding | - | 0.7218 | 72.18% |
| Thyroid receptor binding | - | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | - | 0.5354 | 53.54% |
| Aromatase binding | - | 0.6718 | 67.18% |
| PPAR gamma | - | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.9780 | 97.80% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5052 | 50.52% |
| Fish aquatic toxicity | + | 0.6933 | 69.33% |
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 | 95.41% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.36% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.05% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.31% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.02% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.14% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.83% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75291417 |
| LOTUS | LTS0252256 |
| wikiData | Q104172532 |