5-hydroxy-3-methyl-4-(1-hydroxylethyl)-furan-2(5H)-one
| Internal ID | 8c852012-ff9e-4007-825a-198a6f49eacf |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-hydroxy-3-(1-hydroxyethyl)-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | CC1=C(C(OC1=O)O)C(C)O |
| SMILES (Isomeric) | CC1=C(C(OC1=O)O)C(C)O |
| InChI | InChI=1S/C7H10O4/c1-3-5(4(2)8)7(10)11-6(3)9/h4,7-8,10H,1-2H3 |
| InChI Key | CCRWBIHRXYJGSO-UHFFFAOYSA-N |
| Popularity | 3 references 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 | -0.30 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:102792 |
| 5-hydroxy-3-methyl-4-(1-hydroxylethyl)-furan-2(5H)-one |
| CHEMBL3315119 |
| CHEBI:203068 |
| 2-hydroxy-3-(1-hydroxyethyl)-4-methyl-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9360 | 93.60% |
| Caco-2 | - | 0.6973 | 69.73% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6676 | 66.76% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9377 | 93.77% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | - | 0.9639 | 96.39% |
| CYP3A4 substrate | - | 0.6376 | 63.76% |
| CYP2C9 substrate | - | 0.6160 | 61.60% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.8620 | 86.20% |
| CYP2C9 inhibition | - | 0.8062 | 80.62% |
| CYP2C19 inhibition | - | 0.7373 | 73.73% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.7070 | 70.70% |
| CYP2C8 inhibition | - | 0.9932 | 99.32% |
| CYP inhibitory promiscuity | - | 0.5513 | 55.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8853 | 88.53% |
| Carcinogenicity (trinary) | Danger | 0.4653 | 46.53% |
| Eye corrosion | - | 0.8746 | 87.46% |
| Eye irritation | + | 0.7464 | 74.64% |
| Skin irritation | + | 0.5085 | 50.85% |
| Skin corrosion | - | 0.8415 | 84.15% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8248 | 82.48% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7422 | 74.22% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5607 | 56.07% |
| Acute Oral Toxicity (c) | III | 0.4795 | 47.95% |
| Estrogen receptor binding | - | 0.8617 | 86.17% |
| Androgen receptor binding | - | 0.8813 | 88.13% |
| Thyroid receptor binding | - | 0.7113 | 71.13% |
| Glucocorticoid receptor binding | - | 0.9193 | 91.93% |
| Aromatase binding | - | 0.8581 | 85.81% |
| PPAR gamma | - | 0.6859 | 68.59% |
| Honey bee toxicity | - | 0.9284 | 92.84% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.7855 | 78.55% |
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 | 90.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.73% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.24% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.85% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.08% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.03% | 97.25% |
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 | 101905268 |
| LOTUS | LTS0095729 |
| wikiData | Q77375157 |