[4-[[3-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
| Internal ID | c438a3d4-3b78-42c8-b23e-611508d774a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [4-[[3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2=O)O)CO)OCC3=COC(C4C3CC(C4CO)O)OC(=O)CC(C)C)O)O)OC(=O)C |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2=O)O)CO)OCC3=COC(C4C3CC(C4CO)O)OC(=O)CC(C)C)O)O)OC(=O)C |
| InChI | InChI=1S/C29H44O16/c1-11(2)5-19(34)44-27-20-15(6-17(33)16(20)7-30)14(9-39-27)10-40-29-26(22(36)21(35)18(8-31)43-29)45-28-24(38)23(37)25(12(3)41-28)42-13(4)32/h9,11-12,15-18,20-21,23-31,33,35,37-38H,5-8,10H2,1-4H3 |
| InChI Key | HXIVYBYRGASIGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O16 |
| Molecular Weight | 648.60 g/mol |
| Exact Mass | 648.26293531 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of [4-[[3-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-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/2023/11/49292780-8719-11ee-bd72-91e362120c51.jpg "2D Structure of [4-[[3-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.88% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.57% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.17% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.88% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.31% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.95% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.47% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.70% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.67% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.79% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.77% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.34% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 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.
| Sambucus ebulus |
| PubChem | 75068723 |
| LOTUS | LTS0107097 |
| wikiData | Q105035027 |