Furan-2,3-diol
| Internal ID | 8e0de992-b271-47b8-912a-c3f00c3b88ea |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | furan-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H4O3/c5-3-1-2-7-4(3)6/h1-2,5-6H |
| InChI Key | XOVCEWUXUQBVHB-UHFFFAOYSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C4H4O3 |
| Molecular Weight | 100.07 g/mol |
| Exact Mass | 100.016043985 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| SCHEMBL362945 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | + | 0.5107 | 51.07% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7189 | 71.89% |
| OATP2B1 inhibitior | - | 0.8718 | 87.18% |
| OATP1B1 inhibitior | + | 0.9623 | 96.23% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein inhibitior | - | 0.9856 | 98.56% |
| P-glycoprotein substrate | - | 0.9936 | 99.36% |
| CYP3A4 substrate | - | 0.7987 | 79.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7532 | 75.32% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.9143 | 91.43% |
| CYP2C19 inhibition | - | 0.8935 | 89.35% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.7228 | 72.28% |
| CYP2C8 inhibition | - | 0.9343 | 93.43% |
| CYP inhibitory promiscuity | - | 0.7688 | 76.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8608 | 86.08% |
| Carcinogenicity (trinary) | Non-required | 0.4312 | 43.12% |
| Eye corrosion | - | 0.6671 | 66.71% |
| Eye irritation | + | 0.9871 | 98.71% |
| Skin irritation | + | 0.7127 | 71.27% |
| Skin corrosion | - | 0.5116 | 51.16% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8294 | 82.94% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | + | 0.5720 | 57.20% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5327 | 53.27% |
| Acute Oral Toxicity (c) | II | 0.4181 | 41.81% |
| Estrogen receptor binding | - | 0.7518 | 75.18% |
| Androgen receptor binding | - | 0.7784 | 77.84% |
| Thyroid receptor binding | - | 0.8086 | 80.86% |
| Glucocorticoid receptor binding | - | 0.7847 | 78.47% |
| Aromatase binding | - | 0.8129 | 81.29% |
| PPAR gamma | - | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.9500 | 95.00% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7212 | 72.12% |
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 | 94.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.99% | 91.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.21% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21572611 |
| LOTUS | LTS0215779 |
| wikiData | Q105337950 |