(3R,4S,5S,6R)-2-(2-deuterio-3-methylbut-3-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
| Internal ID | 1a16bb39-3335-44ef-8009-138d435df166 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (3R,4S,5S,6R)-2-(2-deuterio-3-methylbut-3-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O6/c1-6(2)3-4-11(16)10(15)9(14)8(13)7(5-12)17-11/h7-10,12-16H,1,3-5H2,2H3/t7-,8-,9+,10-,11?/m1/s1/i3D/t3?,7-,8-,9+,10-,11? |
| InChI Key | VEDFYYGVELINBS-QZDTWHNVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20O6 |
| Molecular Weight | 249.28 g/mol |
| Exact Mass | 249.13226510 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7129 | 71.29% |
| Caco-2 | - | 0.8657 | 86.57% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7230 | 72.30% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7069 | 70.69% |
| BSEP inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein substrate | - | 0.8695 | 86.95% |
| CYP3A4 substrate | - | 0.5316 | 53.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.8433 | 84.33% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.8986 | 89.86% |
| CYP2C8 inhibition | - | 0.9149 | 91.49% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7562 | 75.62% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9802 | 98.02% |
| Skin irritation | - | 0.7218 | 72.18% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7036 | 70.36% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6031 | 60.31% |
| Acute Oral Toxicity (c) | III | 0.5921 | 59.21% |
| Estrogen receptor binding | + | 0.5895 | 58.95% |
| Androgen receptor binding | - | 0.8508 | 85.08% |
| Thyroid receptor binding | - | 0.5906 | 59.06% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | + | 0.5686 | 56.86% |
| PPAR gamma | - | 0.5728 | 57.28% |
| Honey bee toxicity | - | 0.7881 | 78.81% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7459 | 74.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.00% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.51% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
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 | 163195193 |
| LOTUS | LTS0110493 |
| wikiData | Q105284520 |