(2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | 35af99dc-6ac0-45c0-abf4-b873a4759c23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(CC(C1C=CC(C)O)(C)C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H](CC([C@H]1/C=C/[C@@H](C)O)(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 |
| InChI | InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-6,11-23,25-31H,7-10H2,1-4H3/b6-5+/t11-,12+,13-,14-,15+,16+,17-,18+,19-,20+,21+,22-,23+/m0/s1 |
| InChI Key | GXODJTXLAZYYLH-IWSDCEKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O11 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-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/2023/11/0a4dfea0-869a-11ee-8637-c9483afdd231.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.36% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.30% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.73% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.42% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.75% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.42% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.01% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.88% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.52% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.59% | 99.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.39% | 97.78% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 82.07% | 97.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.84% | 82.50% |
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.
| Alangium premnifolium |
| PubChem | 101924226 |
| LOTUS | LTS0178278 |
| wikiData | Q105023234 |