Hydron;2-hydroxybutanedioate
| Internal ID | c7b18d2e-1091-429c-9dd4-85d8404fac2c |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | hydron;2-hydroxybutanedioate |
| SMILES (Canonical) | [H+].[H+].C(C(C(=O)[O-])O)C(=O)[O-] |
| SMILES (Isomeric) | [H+].[H+].C(C(C(=O)[O-])O)C(=O)[O-] |
| InChI | InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) |
| InChI Key | BJEPYKJPYRNKOW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C4H6O5 |
| Molecular Weight | 134.09 g/mol |
| Exact Mass | 134.02152329 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6481 | 64.81% |
| Caco-2 | - | 0.9584 | 95.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7873 | 78.73% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9499 | 94.99% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | - | 0.9837 | 98.37% |
| P-glycoprotein substrate | - | 0.9793 | 97.93% |
| CYP3A4 substrate | - | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.9612 | 96.12% |
| CYP2C9 inhibition | - | 0.9668 | 96.68% |
| CYP2C19 inhibition | - | 0.9605 | 96.05% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.9393 | 93.93% |
| CYP2C8 inhibition | - | 0.9871 | 98.71% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5746 | 57.46% |
| Carcinogenicity (trinary) | Non-required | 0.7454 | 74.54% |
| Eye corrosion | + | 0.9342 | 93.42% |
| Eye irritation | + | 0.9629 | 96.29% |
| Skin irritation | + | 0.6358 | 63.58% |
| Skin corrosion | - | 0.5822 | 58.22% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8293 | 82.93% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.7426 | 74.26% |
| Estrogen receptor binding | - | 0.9037 | 90.37% |
| Androgen receptor binding | - | 0.8133 | 81.33% |
| Thyroid receptor binding | - | 0.8670 | 86.70% |
| Glucocorticoid receptor binding | - | 0.7970 | 79.70% |
| Aromatase binding | - | 0.8803 | 88.03% |
| PPAR gamma | - | 0.7575 | 75.75% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.8224 | 82.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.28% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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