[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
| Internal ID | df72cb98-9a34-448f-828d-4c75c1c316a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2C1(C=COC2OC3C(C(C(C(O3)CO)O)O)O)O)(C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@]([C@@H]2[C@]1(C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)(C)OC(=O)C |
| InChI | InChI=1S/C19H28O12/c1-8(21)28-11-6-18(3,31-9(2)22)15-17(27-5-4-19(11,15)26)30-16-14(25)13(24)12(23)10(7-20)29-16/h4-5,10-17,20,23-26H,6-7H2,1-3H3/t10-,11-,12-,13+,14-,15-,16+,17+,18+,19-/m1/s1 |
| InChI Key | AWUXVHWNYOXMDV-MZBWXWMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O12 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e4a8d490-85a5-11ee-8ef9-2128e82a59ab.jpg "2D Structure of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] 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 | 98.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.21% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.24% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.10% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.90% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.52% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 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.
| Ajuga integrifolia |
| PubChem | 102180237 |
| LOTUS | LTS0219730 |
| wikiData | Q104920294 |