(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e1e31f3d-9dd2-436d-9baf-99a16440e055 |
| 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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H94O11/c1-5-37(4)31-27-23-19-15-11-7-9-13-17-21-25-29-33-38(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(2)3)56-47-45(55)43(53)46(40(35-50)58-47)59-48-44(54)42(52)41(51)39(34-49)57-48/h36-55H,5-35H2,1-4H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1 |
| InChI Key | OZFVGMFYCHACMY-KUVWOARTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H94O11 |
| Molecular Weight | 847.30 g/mol |
| Exact Mass | 846.67961381 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 13.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/16735720-853d-11ee-a7f2-f3c84ddeb4cd.jpg "2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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 | 95.83% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.10% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.76% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.58% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.33% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.09% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.86% | 83.57% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.68% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.27% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.16% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.96% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.25% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.64% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.56% | 95.58% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.35% | 97.47% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 71716002 |
| LOTUS | LTS0078981 |
| wikiData | Q105203758 |