(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(32-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 2d7b7970-6abd-4bdf-8808-3acac61b10a3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Alkyl glycosides > Simplexides |
| IUPAC Name | (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(32-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H92O11/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-29-32-37(33-30-27-24-21-18-15-14-16-19-22-25-28-31-36(3)5-2)55-46-44(54)42(52)45(39(35-49)57-46)58-47-43(53)41(51)40(50)38(34-48)56-47/h36-54H,4-35H2,1-3H3/t36?,37?,38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/m0/s1 |
| InChI Key | BRUTTWCNOIAJRZ-KMPMLVJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H92O11 |
| Molecular Weight | 833.20 g/mol |
| Exact Mass | 832.66396375 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 13.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(32-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4b5ebc10-85a1-11ee-b972-735e31abdc7c.jpg "2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(32-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.60% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.62% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.89% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.91% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.60% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.27% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.20% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.07% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.68% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.16% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.02% | 92.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.28% | 87.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.01% | 96.61% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.45% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.39% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.62% | 98.03% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.47% | 97.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 96.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.30% | 99.43% |
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 | 71718460 |
| LOTUS | LTS0240314 |
| wikiData | Q104945022 |