(2S,3R,4R,5S)-2-amino-3,4,5-trihydroxyhexanal
| Internal ID | 647774c7-ec99-4c4e-a386-e6025c050981 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2S,3R,4R,5S)-2-amino-3,4,5-trihydroxyhexanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4+,5+,6+/m0/s1 |
| InChI Key | NTBYIQWZAVDRHA-SLPGGIOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H13NO4 |
| Molecular Weight | 163.17 g/mol |
| Exact Mass | 163.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -2.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8457 | 84.57% |
| Caco-2 | - | 0.9436 | 94.36% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4884 | 48.84% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.9495 | 94.95% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein substrate | - | 0.9638 | 96.38% |
| CYP3A4 substrate | - | 0.7369 | 73.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6910 | 69.10% |
| CYP3A4 inhibition | - | 0.7963 | 79.63% |
| CYP2C9 inhibition | - | 0.9004 | 90.04% |
| CYP2C19 inhibition | - | 0.8935 | 89.35% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.8510 | 85.10% |
| CYP2C8 inhibition | - | 0.9923 | 99.23% |
| CYP inhibitory promiscuity | - | 0.9742 | 97.42% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6823 | 68.23% |
| Carcinogenicity (trinary) | Non-required | 0.7185 | 71.85% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | - | 0.7392 | 73.92% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.8382 | 83.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8332 | 83.32% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9504 | 95.04% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4508 | 45.08% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | - | 0.7933 | 79.33% |
| Androgen receptor binding | - | 0.9231 | 92.31% |
| Thyroid receptor binding | - | 0.7078 | 70.78% |
| Glucocorticoid receptor binding | - | 0.7657 | 76.57% |
| Aromatase binding | - | 0.8500 | 85.00% |
| PPAR gamma | - | 0.9064 | 90.64% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9500 | 95.00% |
| Fish aquatic toxicity | - | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.46% | 95.69% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.23% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.96% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.57% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
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 | 97161686 |
| LOTUS | LTS0000894 |
| wikiData | Q105185365 |