(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1R,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-1-hydroxybut-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | b12ca5c3-7a6e-4e51-b585-320a27aed006 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1R,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-1-hydroxybut-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(CC(C1(C=CC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](CC([C@@]1(/C=C/[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)O |
| InChI | InChI=1S/C19H34O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10-17,20-26H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-,15+,16-,17-,19+/m1/s1 |
| InChI Key | MOCRJZJERZYGCF-JWHQFJEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O9 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1R,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-1-hydroxybut-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/dd7bb810-831b-11ee-8cd8-aba299cd1672.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1R,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-1-hydroxybut-3-en-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.12% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.83% | 86.92% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.87% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.20% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.14% | 97.79% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.62% | 92.32% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.71% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.14% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
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.
| Breynia vitis-idaea |
| PubChem | 162936404 |
| LOTUS | LTS0067130 |
| wikiData | Q105168781 |