[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
| Internal ID | 22ecb105-d25c-432c-8bcf-32262e611e7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(CC3(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H](C=CO2)[C@H](C[C@]3(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C25H34O14/c1-11(26)33-10-18-20(35-13(3)28)21(36-14(4)29)22(37-15(5)30)24(38-18)39-23-19-16(7-8-32-23)17(34-12(2)27)9-25(19,6)31/h7-8,16-24,31H,9-10H2,1-6H3/t16-,17-,18+,19+,20+,21-,22+,23-,24-,25-/m0/s1 |
| InChI Key | JPYBMONFRHSCPI-VXQHWERCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O14 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/714be4b0-866d-11ee-a9ab-4328ae1d16c6.jpg "2D Structure of [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate")
| 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 | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.40% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.37% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.40% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.57% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.80% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.27% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.29% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.14% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.40% | 97.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.00% | 95.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.50% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.36% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 162961225 |
| LOTUS | LTS0082940 |
| wikiData | Q105133383 |