[(1S,4aS,6S,7S,7aS)-4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
| Internal ID | 071fc462-60f2-4bf5-ad43-3af21992db53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(1S,4aS,6S,7S,7aS)-4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3CC(C(C(O3)CO)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3C[C@H]([C@@H]([C@H](O3)CO)O)O |
| InChI | InChI=1S/C21H34O10/c1-10(2)3-17(26)31-21-19-12(4-14(24)13(19)6-22)11(9-29-21)8-28-18-5-15(25)20(27)16(7-23)30-18/h9-10,12-16,18-25,27H,3-8H2,1-2H3/t12-,13+,14+,15-,16-,18-,19+,20+,21+/m1/s1 |
| InChI Key | OJFNUAFYZWIYBK-DYRVJUAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O10 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,6S,7S,7aS)-4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/16aa8ac0-86af-11ee-b0e8-971accb95a4b.jpg "2D Structure of [(1S,4aS,6S,7S,7aS)-4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate")
| 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 | 96.90% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.05% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.50% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.44% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.27% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.93% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.10% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.26% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.70% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
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.
| Sambucus ebulus |
| PubChem | 44557087 |
| LOTUS | LTS0085318 |
| wikiData | Q105193057 |