(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]oxane-3,4,5-triol
| Internal ID | 79683906-ae8b-40e0-91bc-8857acf317d9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H22O9/c1-11(18,4-13)6(14)3-19-10-9(17)8(16)7(15)5(2-12)20-10/h5-10,12-18H,2-4H2,1H3/t5-,6-,7-,8+,9-,10-,11+/m1/s1 |
| InChI Key | NPEJBFNVYLECJC-IKWTUWAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H22O9 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -4.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/4-o-beta-d-glucopyranosyl-2-c-methyl-d-erythritol.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8517 | 85.17% |
| Caco-2 | - | 0.8585 | 85.85% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7191 | 71.91% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein substrate | - | 0.9338 | 93.38% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.9681 | 96.81% |
| CYP2C9 inhibition | - | 0.9256 | 92.56% |
| CYP2C19 inhibition | - | 0.8993 | 89.93% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.9210 | 92.10% |
| CYP2C8 inhibition | - | 0.9194 | 91.94% |
| CYP inhibitory promiscuity | - | 0.9739 | 97.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6390 | 63.90% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9889 | 98.89% |
| Skin irritation | - | 0.8290 | 82.90% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5609 | 56.09% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9039 | 90.39% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | III | 0.4810 | 48.10% |
| Estrogen receptor binding | - | 0.7016 | 70.16% |
| Androgen receptor binding | - | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | - | 0.4756 | 47.56% |
| Aromatase binding | + | 0.5454 | 54.54% |
| PPAR gamma | - | 0.4921 | 49.21% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.6181 | 61.81% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.14% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.59% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.52% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.16% | 86.92% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.36% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.50% | 98.05% |
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compound!
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