(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-heptatriacontan-19-yloxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 4f8857fb-5939-493b-8140-065a0dbad773 |
| 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-heptatriacontan-19-yloxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H96O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)57-48-46(56)44(54)47(41(38-51)59-48)60-49-45(55)43(53)42(52)40(37-50)58-49/h39-56H,3-38H2,1-2H3/t40-,41-,42+,43-,44+,45-,46-,47-,48+,49+/m0/s1 |
| InChI Key | ZNUBJPZXSCDYNG-HAXFEXGJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H96O11 |
| Molecular Weight | 861.30 g/mol |
| Exact Mass | 860.69526387 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 14.60 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-heptatriacontan-19-yloxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9a4e9cb0-87dc-11ee-b02f-55560c7a8812.jpg "2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-heptatriacontan-19-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 | 97.26% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.78% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.56% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.55% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.23% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.97% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.62% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.02% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.72% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.35% | 91.81% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.73% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.97% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.55% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.74% | 95.50% |
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 | 71717209 |
| LOTUS | LTS0082891 |
| wikiData | Q105380225 |