2,2,4-Trihydroxybutanoic acid
| Internal ID | 30ec0df1-b65c-4598-a9b0-046013206f2a |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Short-chain hydroxy acids and derivatives |
| IUPAC Name | 2,2,4-trihydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H8O5/c5-2-1-4(8,9)3(6)7/h5,8-9H,1-2H2,(H,6,7) |
| InChI Key | IASCKZVQSNCRPV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C4H8O5 |
| Molecular Weight | 136.10 g/mol |
| Exact Mass | 136.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -1.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| SCHEMBL323856 |
| 2,2,4-trihydroxybutyric acid |
| CHEBI:73967 |
| Q27144289 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7670 | 76.70% |
| Caco-2 | - | 0.8423 | 84.23% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | - | 0.9884 | 98.84% |
| P-glycoprotein substrate | - | 0.9897 | 98.97% |
| CYP3A4 substrate | - | 0.7698 | 76.98% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.9219 | 92.19% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | - | 0.9193 | 91.93% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.8423 | 84.23% |
| CYP2C8 inhibition | - | 0.9812 | 98.12% |
| CYP inhibitory promiscuity | - | 0.9812 | 98.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7802 | 78.02% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | + | 0.7934 | 79.34% |
| Skin irritation | - | 0.6931 | 69.31% |
| Skin corrosion | - | 0.8519 | 85.19% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8260 | 82.60% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5640 | 56.40% |
| skin sensitisation | - | 0.9248 | 92.48% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4673 | 46.73% |
| Acute Oral Toxicity (c) | IV | 0.5072 | 50.72% |
| Estrogen receptor binding | - | 0.8804 | 88.04% |
| Androgen receptor binding | - | 0.7967 | 79.67% |
| Thyroid receptor binding | - | 0.8141 | 81.41% |
| Glucocorticoid receptor binding | - | 0.7846 | 78.46% |
| Aromatase binding | - | 0.7754 | 77.54% |
| PPAR gamma | - | 0.8037 | 80.37% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | - | 0.9468 | 94.68% |
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 | 85.96% | 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 | 5282933 |
| LOTUS | LTS0023772 |
| wikiData | Q27144289 |