5-hydroxy-5-(methoxymethyl)-4-methylfuran-2(5H)-one
| Internal ID | 005df8a9-5fd9-4beb-a528-ec40d0893fe7 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 5-hydroxy-5-(methoxymethyl)-4-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O4/c1-5-3-6(8)11-7(5,9)4-10-2/h3,9H,4H2,1-2H3 |
| InChI Key | URFTVIJCFDWODA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H10O4 |
| Molecular Weight | 158.15 g/mol |
| Exact Mass | 158.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| BDBM50428358 |
| 5-hydroxy-5-(methoxymethyl)-4-methylfuran-2(5H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9582 | 95.82% |
| Caco-2 | + | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6741 | 67.41% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9043 | 90.43% |
| P-glycoprotein inhibitior | - | 0.9795 | 97.95% |
| P-glycoprotein substrate | - | 0.9772 | 97.72% |
| CYP3A4 substrate | - | 0.5305 | 53.05% |
| CYP2C9 substrate | + | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.9571 | 95.71% |
| CYP2C9 inhibition | - | 0.9363 | 93.63% |
| CYP2C19 inhibition | - | 0.9111 | 91.11% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8560 | 85.60% |
| CYP2C8 inhibition | - | 0.9150 | 91.50% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6604 | 66.04% |
| Eye corrosion | - | 0.9554 | 95.54% |
| Eye irritation | + | 0.8625 | 86.25% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7401 | 74.01% |
| Micronuclear | - | 0.7567 | 75.67% |
| Hepatotoxicity | + | 0.5435 | 54.35% |
| skin sensitisation | - | 0.7442 | 74.42% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6925 | 69.25% |
| Acute Oral Toxicity (c) | III | 0.4879 | 48.79% |
| Estrogen receptor binding | - | 0.8517 | 85.17% |
| Androgen receptor binding | - | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.8498 | 84.98% |
| Glucocorticoid receptor binding | - | 0.9020 | 90.20% |
| Aromatase binding | - | 0.9172 | 91.72% |
| PPAR gamma | - | 0.8412 | 84.12% |
| Honey bee toxicity | - | 0.9607 | 96.07% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3936 | 39.36% |
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 | 94.38% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.24% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.33% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
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 | 71664794 |
| LOTUS | LTS0112807 |
| wikiData | Q105252875 |