(2R,3R,4S,5S,6R)-2-[(1S,3R,4R)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | edb6885d-8fc5-48bb-b199-372f781c1954 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1S,3R,4R)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C)O)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)O)O)O |
| InChI | InChI=1S/C24H42O13/c1-11(25)5-6-24(33)22(2,3)7-12(8-23(24,4)32)36-21-19(31)17(29)16(28)14(37-21)10-35-20-18(30)15(27)13(26)9-34-20/h5-6,11-21,25-33H,7-10H2,1-4H3/b6-5+/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21-,23-,24-/m1/s1 |
| InChI Key | RIHVUVZNBNYDHR-LVHXEAGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O13 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -3.60 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,3R,4R)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fa2acf20-8400-11ee-95ee-6fc069cf59e2.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,3R,4R)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.37% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.56% | 85.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.15% | 91.49% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.82% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.35% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.91% | 92.32% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.78% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.45% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.86% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.32% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.60% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.41% | 95.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.46% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.06% | 97.78% |
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.
| Alangium premnifolium |
| PubChem | 162857245 |
| LOTUS | LTS0241273 |
| wikiData | Q105236874 |