(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one
| Internal ID | c9bcd010-2485-4602-81ce-4e9a30623671 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | (2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5-/m1/s1 |
| InChI Key | TYQCGQRIZGCHNB-DUZGATOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H8O6 |
| Molecular Weight | 176.12 g/mol |
| Exact Mass | 176.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-1r-12-dihydroxyethyl-45-dihydroxyfuran-3-one.jpg "2D Structure of (2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9155 | 91.55% |
| Caco-2 | - | 0.9824 | 98.24% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6844 | 68.44% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9351 | 93.51% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9897 | 98.97% |
| P-glycoprotein inhibitior | - | 0.9737 | 97.37% |
| P-glycoprotein substrate | - | 0.9659 | 96.59% |
| CYP3A4 substrate | - | 0.6544 | 65.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.9629 | 96.29% |
| CYP2C9 inhibition | - | 0.9563 | 95.63% |
| CYP2C19 inhibition | - | 0.9295 | 92.95% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | - | 0.9737 | 97.37% |
| CYP inhibitory promiscuity | - | 0.9448 | 94.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9510 | 95.10% |
| Eye irritation | - | 0.6917 | 69.17% |
| Skin irritation | - | 0.6649 | 66.49% |
| Skin corrosion | - | 0.8334 | 83.34% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8191 | 81.91% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | IV | 0.6143 | 61.43% |
| Estrogen receptor binding | - | 0.7383 | 73.83% |
| Androgen receptor binding | - | 0.8260 | 82.60% |
| Thyroid receptor binding | - | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | - | 0.5886 | 58.86% |
| Aromatase binding | - | 0.6933 | 69.33% |
| PPAR gamma | - | 0.6580 | 65.80% |
| Honey bee toxicity | - | 0.8828 | 88.28% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6557 | 65.57% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1287622 | Q9Y468 | Lethal(3)malignant brain tumor-like protein 1 |
631 nM |
Potency |
via Super-PRED
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
2.5 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.46% | 98.95% |
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 | 6981 |
| LOTUS | LTS0090583 |
| wikiData | Q105267673 |