[(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
| Internal ID | 1806c508-c888-4139-ab25-669c57678279 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4-/m1/s1 |
| InChI Key | XDBMXUKHMOFBPJ-VVJJHMBFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C6H8O9S |
| Molecular Weight | 256.19 g/mol |
| Exact Mass | 255.98890300 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-1r-12-dihydroxyethyl-3-hydroxy-5-oxo-2h-furan-4-yl-hydrogen-sulfate.jpg "2D Structure of [(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6258 | 62.58% |
| Caco-2 | - | 0.9561 | 95.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4905 | 49.05% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9916 | 99.16% |
| P-glycoprotein inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein substrate | - | 0.9416 | 94.16% |
| CYP3A4 substrate | - | 0.5466 | 54.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.9729 | 97.29% |
| CYP2C9 inhibition | - | 0.7992 | 79.92% |
| CYP2C19 inhibition | - | 0.7962 | 79.62% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.7676 | 76.76% |
| CYP2C8 inhibition | - | 0.9533 | 95.33% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5163 | 51.63% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9474 | 94.74% |
| Eye irritation | - | 0.8468 | 84.68% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.8554 | 85.54% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7390 | 73.90% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6432 | 64.32% |
| Acute Oral Toxicity (c) | IV | 0.4411 | 44.11% |
| Estrogen receptor binding | - | 0.8373 | 83.73% |
| Androgen receptor binding | - | 0.6405 | 64.05% |
| Thyroid receptor binding | - | 0.7335 | 73.35% |
| Glucocorticoid receptor binding | - | 0.8256 | 82.56% |
| Aromatase binding | - | 0.9397 | 93.97% |
| PPAR gamma | - | 0.7368 | 73.68% |
| Honey bee toxicity | - | 0.8109 | 81.09% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6487 | 64.87% |
| Fish aquatic toxicity | + | 0.7871 | 78.71% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.08% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.61% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.28% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.86% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.45% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.15% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 98048983 |
| LOTUS | LTS0063099 |
| wikiData | Q104391878 |