3,4-dihydroxy-2-(hydroxymethyl)-2H-furan-5-one
| Internal ID | 5b1117f1-eaa5-412e-944d-5017ee4279bc |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3,4-dihydroxy-2-(hydroxymethyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2 |
| InChI Key | ZZZCUOFIHGPKAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H6O5 |
| Molecular Weight | 146.10 g/mol |
| Exact Mass | 146.02152329 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5669 | 56.69% |
| Caco-2 | - | 0.9646 | 96.46% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6915 | 69.15% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein substrate | - | 0.9815 | 98.15% |
| CYP3A4 substrate | - | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.9736 | 97.36% |
| CYP2C9 inhibition | - | 0.9392 | 93.92% |
| CYP2C19 inhibition | - | 0.9323 | 93.23% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.8851 | 88.51% |
| CYP2C8 inhibition | - | 0.9809 | 98.09% |
| CYP inhibitory promiscuity | - | 0.9090 | 90.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7364 | 73.64% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | + | 0.8725 | 87.25% |
| Skin irritation | - | 0.7458 | 74.58% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7385 | 73.85% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.9097 | 90.97% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6992 | 69.92% |
| Acute Oral Toxicity (c) | IV | 0.6087 | 60.87% |
| Estrogen receptor binding | - | 0.8648 | 86.48% |
| Androgen receptor binding | - | 0.8283 | 82.83% |
| Thyroid receptor binding | - | 0.7616 | 76.16% |
| Glucocorticoid receptor binding | - | 0.7295 | 72.95% |
| Aromatase binding | - | 0.7643 | 76.43% |
| PPAR gamma | - | 0.6336 | 63.36% |
| Honey bee toxicity | - | 0.9306 | 93.06% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6095 | 60.95% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.32% | 99.23% |
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 | 54712606 |
| LOTUS | LTS0249032 |
| wikiData | Q105387204 |