(5S)-5,6-dihydroxy-2-oxohexanoic acid
| Internal ID | fcd05737-8a54-4fde-9a75-3ee0fb537f33 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | (5S)-5,6-dihydroxy-2-oxohexanoic acid |
| SMILES (Canonical) | C(CC(=O)C(=O)O)C(CO)O |
| SMILES (Isomeric) | C(CC(=O)C(=O)O)[C@@H](CO)O |
| InChI | InChI=1S/C6H10O5/c7-3-4(8)1-2-5(9)6(10)11/h4,7-8H,1-3H2,(H,10,11)/t4-/m0/s1 |
| InChI Key | FYBWNLNWZMONGV-BYPYZUCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O5 |
| Molecular Weight | 162.14 g/mol |
| Exact Mass | 162.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.9102 | 91.02% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8705 | 87.05% |
| OATP2B1 inhibitior | - | 0.8403 | 84.03% |
| OATP1B1 inhibitior | + | 0.9620 | 96.20% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9802 | 98.02% |
| P-glycoprotein inhibitior | - | 0.9916 | 99.16% |
| P-glycoprotein substrate | - | 0.9745 | 97.45% |
| CYP3A4 substrate | - | 0.7221 | 72.21% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.9268 | 92.68% |
| CYP2C9 inhibition | - | 0.9046 | 90.46% |
| CYP2C19 inhibition | - | 0.9386 | 93.86% |
| CYP2D6 inhibition | - | 0.9599 | 95.99% |
| CYP1A2 inhibition | - | 0.8925 | 89.25% |
| CYP2C8 inhibition | - | 0.9947 | 99.47% |
| CYP inhibitory promiscuity | - | 0.9879 | 98.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.7974 | 79.74% |
| Eye corrosion | - | 0.7767 | 77.67% |
| Eye irritation | + | 0.9533 | 95.33% |
| Skin irritation | - | 0.8439 | 84.39% |
| Skin corrosion | - | 0.8851 | 88.51% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7819 | 78.19% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9190 | 91.90% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7552 | 75.52% |
| Acute Oral Toxicity (c) | III | 0.4659 | 46.59% |
| Estrogen receptor binding | - | 0.9425 | 94.25% |
| Androgen receptor binding | - | 0.8957 | 89.57% |
| Thyroid receptor binding | - | 0.8243 | 82.43% |
| Glucocorticoid receptor binding | - | 0.6596 | 65.96% |
| Aromatase binding | - | 0.9066 | 90.66% |
| PPAR gamma | - | 0.8981 | 89.81% |
| Honey bee toxicity | - | 0.9490 | 94.90% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | - | 0.7822 | 78.22% |
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 | 93.83% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| 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!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 89200762 |
| LOTUS | LTS0203196 |
| wikiData | Q105004410 |