(2R,3R,4S,5S)-2-methoxyoxane-3,4,5-triol
| Internal ID | c8f7041e-4b25-45d2-a035-b176a719cea5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5S)-2-methoxyoxane-3,4,5-triol |
| SMILES (Canonical) | COC1C(C(C(CO1)O)O)O |
| SMILES (Isomeric) | CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O |
| InChI | InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m0/s1 |
| InChI Key | ZBDGHWFPLXXWRD-UNTFVMJOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H12O5 |
| Molecular Weight | 164.16 g/mol |
| Exact Mass | 164.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Methyl a-L-arabinopyranoside |
| Methyl alpha-L-arabinopyranoside |
| (2R,3R,4S,5S)-2-methoxyoxane-3,4,5-triol |
| AC1NSYO7 |
| SCHEMBL7074099 |
| DTXSID30415764 |
| MFCD09864632 |
| Methyl-I(2)(?)-1-arabinosid (1. Form) |
| W-202628 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8830 | 88.30% |
| Caco-2 | - | 0.8049 | 80.49% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6563 | 65.63% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9701 | 97.01% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.9654 | 96.54% |
| CYP3A4 substrate | - | 0.5806 | 58.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.9803 | 98.03% |
| CYP2C9 inhibition | - | 0.9591 | 95.91% |
| CYP2C19 inhibition | - | 0.9623 | 96.23% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.9447 | 94.47% |
| CYP2C8 inhibition | - | 0.9682 | 96.82% |
| CYP inhibitory promiscuity | - | 0.9747 | 97.47% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6664 | 66.64% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8809 | 88.09% |
| Skin irritation | - | 0.8119 | 81.19% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6859 | 68.59% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.7447 | 74.47% |
| skin sensitisation | - | 0.9196 | 91.96% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7311 | 73.11% |
| Acute Oral Toxicity (c) | III | 0.5991 | 59.91% |
| Estrogen receptor binding | - | 0.7828 | 78.28% |
| Androgen receptor binding | - | 0.8894 | 88.94% |
| Thyroid receptor binding | - | 0.6993 | 69.93% |
| Glucocorticoid receptor binding | - | 0.7519 | 75.19% |
| Aromatase binding | - | 0.8869 | 88.69% |
| PPAR gamma | - | 0.8584 | 85.84% |
| Honey bee toxicity | - | 0.8234 | 82.34% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9391 | 93.91% |
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 | 93.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.89% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.85% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.56% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.00% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5319817 |
| LOTUS | LTS0026415 |
| wikiData | Q72487548 |