4-(Hydroxymethyl)-5-methoxy-3,5-dimethylfuran-2-one
| Internal ID | 9a4cdfbe-0acb-43fb-bf92-0d4ebf9541b3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 4-(hydroxymethyl)-5-methoxy-3,5-dimethylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12O4/c1-5-6(4-9)8(2,11-3)12-7(5)10/h9H,4H2,1-3H3 |
| InChI Key | UAROWJVKFBMGIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12O4 |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9475 | 94.75% |
| Caco-2 | + | 0.6120 | 61.20% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6533 | 65.33% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8946 | 89.46% |
| P-glycoprotein inhibitior | - | 0.9560 | 95.60% |
| P-glycoprotein substrate | - | 0.9695 | 96.95% |
| CYP3A4 substrate | - | 0.5107 | 51.07% |
| CYP2C9 substrate | - | 0.6170 | 61.70% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.8607 | 86.07% |
| CYP2C9 inhibition | - | 0.8636 | 86.36% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.6496 | 64.96% |
| CYP2C8 inhibition | - | 0.8709 | 87.09% |
| CYP inhibitory promiscuity | - | 0.7546 | 75.46% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6141 | 61.41% |
| Eye corrosion | - | 0.9570 | 95.70% |
| Eye irritation | + | 0.8107 | 81.07% |
| Skin irritation | - | 0.6352 | 63.52% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7867 | 78.67% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5122 | 51.22% |
| skin sensitisation | - | 0.7842 | 78.42% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7782 | 77.82% |
| Acute Oral Toxicity (c) | III | 0.5513 | 55.13% |
| Estrogen receptor binding | - | 0.8868 | 88.68% |
| Androgen receptor binding | - | 0.7320 | 73.20% |
| Thyroid receptor binding | - | 0.8175 | 81.75% |
| Glucocorticoid receptor binding | - | 0.8861 | 88.61% |
| Aromatase binding | - | 0.7841 | 78.41% |
| PPAR gamma | - | 0.8134 | 81.34% |
| Honey bee toxicity | - | 0.9265 | 92.65% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7122 | 71.22% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.42% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.01% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.60% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76447199 |
| LOTUS | LTS0242544 |
| wikiData | Q104198011 |