2,3,4-Trihydroxypentanoic acid
| Internal ID | 3e7c35fa-92a7-43d7-8b12-13de82f9197a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | 2,3,4-trihydroxypentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10O5/c1-2(6)3(7)4(8)5(9)10/h2-4,6-8H,1H3,(H,9,10) |
| InChI Key | CHUMGDDVFASTDV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H10O5 |
| Molecular Weight | 150.13 g/mol |
| Exact Mass | 150.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEBI:131364 |
| RefChem:935265 |
| 5-deoxypentonic acid |
| SCHEMBL3700252 |
| Q27225118 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6893 | 68.93% |
| Caco-2 | - | 0.9482 | 94.82% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7215 | 72.15% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9540 | 95.40% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9653 | 96.53% |
| P-glycoprotein inhibitior | - | 0.9776 | 97.76% |
| P-glycoprotein substrate | - | 0.9901 | 99.01% |
| CYP3A4 substrate | - | 0.7471 | 74.71% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.8645 | 86.45% |
| CYP2C19 inhibition | - | 0.9689 | 96.89% |
| CYP2D6 inhibition | - | 0.9634 | 96.34% |
| CYP1A2 inhibition | - | 0.9122 | 91.22% |
| CYP2C8 inhibition | - | 0.9965 | 99.65% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6242 | 62.42% |
| Carcinogenicity (trinary) | Non-required | 0.7913 | 79.13% |
| Eye corrosion | - | 0.8979 | 89.79% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | + | 0.5696 | 56.96% |
| Skin corrosion | - | 0.5878 | 58.78% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8690 | 86.90% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5425 | 54.25% |
| skin sensitisation | - | 0.9519 | 95.19% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5236 | 52.36% |
| Acute Oral Toxicity (c) | III | 0.8433 | 84.33% |
| Estrogen receptor binding | - | 0.8882 | 88.82% |
| Androgen receptor binding | - | 0.8914 | 89.14% |
| Thyroid receptor binding | - | 0.7935 | 79.35% |
| Glucocorticoid receptor binding | - | 0.8849 | 88.49% |
| Aromatase binding | - | 0.8808 | 88.08% |
| PPAR gamma | - | 0.7529 | 75.29% |
| Honey bee toxicity | - | 0.9509 | 95.09% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.7025 | 70.25% |
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 | 91.93% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.85% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.34% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 19930327 |
| LOTUS | LTS0071755 |
| wikiData | Q27225118 |