(S)-4,5-dihydroxypentane-2,3-dione
| Internal ID | 8527cd07-b326-4cb3-91ad-84381fc04251 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | (4S)-4,5-dihydroxypentane-2,3-dione |
| SMILES (Canonical) | CC(=O)C(=O)C(CO)O |
| SMILES (Isomeric) | CC(=O)C(=O)[C@H](CO)O |
| InChI | InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 |
| InChI Key | UYTRITJAZOPLCZ-BYPYZUCNSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C5H8O4 |
| Molecular Weight | 132.11 g/mol |
| Exact Mass | 132.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (4S)-4,5-dihydroxypentane-2,3-dione |
| 710324-30-4 |
| CHEBI:29484 |
| (4S)-4,5-Dihydroxy-2,3-pentanedione |
| SCHEMBL937397 |
| (S)-4,5-Dihydroxypentanedione |
| (s)-4,5-dihydroxy-2,3-pentanedione |
| Q27110096 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8022 | 80.22% |
| Caco-2 | - | 0.8289 | 82.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9490 | 94.90% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.9757 | 97.57% |
| CYP3A4 substrate | - | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8211 | 82.11% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.9254 | 92.54% |
| CYP2C19 inhibition | - | 0.9399 | 93.99% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.8991 | 89.91% |
| CYP2C8 inhibition | - | 0.9949 | 99.49% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.7862 | 78.62% |
| Eye corrosion | - | 0.7462 | 74.62% |
| Eye irritation | + | 0.9026 | 90.26% |
| Skin irritation | - | 0.7576 | 75.76% |
| Skin corrosion | - | 0.8748 | 87.48% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7970 | 79.70% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.9254 | 92.54% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5269 | 52.69% |
| Acute Oral Toxicity (c) | III | 0.4591 | 45.91% |
| Estrogen receptor binding | - | 0.9355 | 93.55% |
| Androgen receptor binding | - | 0.8562 | 85.62% |
| Thyroid receptor binding | - | 0.8814 | 88.14% |
| Glucocorticoid receptor binding | - | 0.9051 | 90.51% |
| Aromatase binding | - | 0.8584 | 85.84% |
| PPAR gamma | - | 0.9139 | 91.39% |
| Honey bee toxicity | - | 0.9444 | 94.44% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.9321 | 93.21% |
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 | 94.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.54% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.96% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.70% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.58% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11170991 |
| LOTUS | LTS0055321 |
| wikiData | Q27110096 |