5-Hydroxy-4-(hydroxymethyl)-3,5-dimethylfuran-2-one
| Internal ID | 14816231-8614-4be6-a90a-c6f3299079f0 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 5-hydroxy-4-(hydroxymethyl)-3,5-dimethylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O4/c1-4-5(3-8)7(2,10)11-6(4)9/h8,10H,3H2,1-2H3 |
| InChI Key | UHOIVZQYQYLZBG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H10O4 |
| Molecular Weight | 158.15 g/mol |
| Exact Mass | 158.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9034 | 90.34% |
| Caco-2 | + | 0.5424 | 54.24% |
| Blood Brain Barrier | + | 0.6428 | 64.28% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7079 | 70.79% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9284 | 92.84% |
| P-glycoprotein inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein substrate | - | 0.9737 | 97.37% |
| CYP3A4 substrate | - | 0.5550 | 55.50% |
| CYP2C9 substrate | - | 0.6157 | 61.57% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.9374 | 93.74% |
| CYP2C9 inhibition | - | 0.8600 | 86.00% |
| CYP2C19 inhibition | - | 0.8587 | 85.87% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.7496 | 74.96% |
| CYP2C8 inhibition | - | 0.9713 | 97.13% |
| CYP inhibitory promiscuity | - | 0.7388 | 73.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.6932 | 69.32% |
| Eye corrosion | - | 0.9628 | 96.28% |
| Eye irritation | + | 0.8762 | 87.62% |
| Skin irritation | - | 0.6380 | 63.80% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7175 | 71.75% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7331 | 73.31% |
| Acute Oral Toxicity (c) | III | 0.5512 | 55.12% |
| Estrogen receptor binding | - | 0.8997 | 89.97% |
| Androgen receptor binding | - | 0.7359 | 73.59% |
| Thyroid receptor binding | - | 0.7842 | 78.42% |
| Glucocorticoid receptor binding | - | 0.8746 | 87.46% |
| Aromatase binding | - | 0.7427 | 74.27% |
| PPAR gamma | - | 0.8233 | 82.33% |
| Honey bee toxicity | - | 0.9835 | 98.35% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7964 | 79.64% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.67% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.65% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 76447200 |
| LOTUS | LTS0266898 |
| wikiData | Q104198221 |