sodium;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrogen carbonate
| Internal ID | 8cea8441-8f81-414c-843b-d4d70feea289 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives |
| IUPAC Name | sodium;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrogen carbonate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H6O6.CH2O3.Na/c5-1(3(7)8)2(6)4(9)10;2-1(3)4;/h1-2,5-6H,(H,7,8)(H,9,10);(H2,2,3,4);/q;;+1/p-1/t1-,2-;;/m1../s1 |
| InChI Key | XPQGQRUKEBSKNW-OLXYHTOASA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C5H7NaO9 |
| Molecular Weight | 234.09 g/mol |
| Exact Mass | 233.99877608 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -6.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6286 | 62.86% |
| Caco-2 | - | 0.9766 | 97.66% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7076 | 70.76% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9641 | 96.41% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein inhibitior | - | 0.9745 | 97.45% |
| P-glycoprotein substrate | - | 0.9956 | 99.56% |
| CYP3A4 substrate | - | 0.7840 | 78.40% |
| CYP2C9 substrate | - | 0.6186 | 61.86% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8790 | 87.90% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.8805 | 88.05% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.8522 | 85.22% |
| CYP2C8 inhibition | - | 0.9923 | 99.23% |
| CYP inhibitory promiscuity | - | 0.9835 | 98.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6585 | 65.85% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.5357 | 53.57% |
| Skin irritation | - | 0.5590 | 55.90% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8439 | 84.39% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6425 | 64.25% |
| skin sensitisation | - | 0.8933 | 89.33% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4659 | 46.59% |
| Acute Oral Toxicity (c) | III | 0.6441 | 64.41% |
| Estrogen receptor binding | - | 0.8300 | 83.00% |
| Androgen receptor binding | - | 0.8527 | 85.27% |
| Thyroid receptor binding | - | 0.7563 | 75.63% |
| Glucocorticoid receptor binding | - | 0.7679 | 76.79% |
| Aromatase binding | - | 0.8207 | 82.07% |
| PPAR gamma | - | 0.7264 | 72.64% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.68% | 96.09% |
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