[(1R,4aR,6R,7R,7aR)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
| Internal ID | 7ae80e11-1995-4254-8eb5-690ac7d83707 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(1R,4aR,6R,7R,7aR)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14+,16+,17+,18-,19+,20+,21+/m0/s1 |
| InChI Key | BGDMXWQJUGENQP-KNWWPBGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O11 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [(1R,4aR,6R,7R,7aR)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c2f61c50-8527-11ee-938f-e9bf2207a751.jpg "2D Structure of [(1R,4aR,6R,7R,7aR)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | 97.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.94% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.33% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.09% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.72% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.87% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.52% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.30% | 86.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.92% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.47% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.91% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 163012926 |
| LOTUS | LTS0092096 |
| wikiData | Q104935412 |