(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 5f369287-bb55-433c-9cfa-91d3493bc960 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H82O28/c1-19(9-7-11-21(3)16-67-49-43(77-47-39(65)35(61)29(55)23(5)71-47)41(33(59)27(15-51)73-49)75-45-37(63)31(57)25(53)18-69-45)8-6-10-20(2)12-13-66-48-42(76-46-38(64)34(60)28(54)22(4)70-46)40(32(58)26(14-50)72-48)74-44-36(62)30(56)24(52)17-68-44/h8,11-12,22-65H,6-7,9-10,13-18H2,1-5H3/b19-8+,20-12+,21-11+/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48+,49+/m0/s1 |
| InChI Key | HXKUTXGDCDCFCG-VHOOQRQJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H82O28 |
| Molecular Weight | 1119.20 g/mol |
| Exact Mass | 1118.49926195 g/mol |
| Topological Polar Surface Area (TPSA) | 434.00 Ų |
| XlogP | -4.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c7bb1560-8620-11ee-a4d3-4fc978b8dd44.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 91.55% | 98.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.46% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.11% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.89% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.17% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.21% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.85% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.82% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.80% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.70% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.21% | 91.49% |
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.
| Sapindus trifoliatus |
| PubChem | 101616724 |
| LOTUS | LTS0237084 |
| wikiData | Q105035048 |