3-hydroxymethyl-4-methyl-furan-2(5H)-one
| Internal ID | 82da133d-dc8f-453d-afcf-113d74db8fcb |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-(hydroxymethyl)-3-methyl-2H-furan-5-one |
| SMILES (Canonical) | CC1=C(C(=O)OC1)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC1)CO |
| InChI | InChI=1S/C6H8O3/c1-4-3-9-6(8)5(4)2-7/h7H,2-3H2,1H3 |
| InChI Key | HVNDECDCMWQSGR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H8O3 |
| Molecular Weight | 128.13 g/mol |
| Exact Mass | 128.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3-(hydroxymethyl)-4-methylfuran-2(5H)-one |
| CHEBI:66047 |
| DTXSID701270291 |
| 3-(Hydroxymethyl)-4-methyl-2(5H)-furanone |
| 4-(hydroxymethyl)-3-methyl-2H-furan-5-one |
| Q27134555 |
| 1108716-12-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.7234 | 72.34% |
| Blood Brain Barrier | + | 0.5928 | 59.28% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9621 | 96.21% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9074 | 90.74% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9849 | 98.49% |
| CYP3A4 substrate | - | 0.6859 | 68.59% |
| CYP2C9 substrate | - | 0.6229 | 62.29% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | - | 0.9553 | 95.53% |
| CYP2C9 inhibition | - | 0.8381 | 83.81% |
| CYP2C19 inhibition | - | 0.7754 | 77.54% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.7074 | 70.74% |
| CYP2C8 inhibition | - | 0.9915 | 99.15% |
| CYP inhibitory promiscuity | - | 0.8484 | 84.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.8490 | 84.90% |
| Eye irritation | + | 0.9829 | 98.29% |
| Skin irritation | - | 0.5484 | 54.84% |
| Skin corrosion | - | 0.8747 | 87.47% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7062 | 70.62% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8241 | 82.41% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7227 | 72.27% |
| Acute Oral Toxicity (c) | III | 0.6781 | 67.81% |
| Estrogen receptor binding | - | 0.9588 | 95.88% |
| Androgen receptor binding | - | 0.6844 | 68.44% |
| Thyroid receptor binding | - | 0.8947 | 89.47% |
| Glucocorticoid receptor binding | - | 0.9494 | 94.94% |
| Aromatase binding | - | 0.8778 | 87.78% |
| PPAR gamma | - | 0.9005 | 90.05% |
| Honey bee toxicity | - | 0.9835 | 98.35% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25178260 |
| LOTUS | LTS0004476 |
| wikiData | Q27134555 |