[(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
Internal ID | 3b999843-c776-4975-9186-c1a5b3eff3da |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC(C2C1(C=COC2OC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C)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)OC(=O)C)OC(=O)C)O)(C)OC(=O)C |
InChI | InChI=1S/C23H32O14/c1-10(25)32-15-8-22(5,37-13(4)28)19-21(31-7-6-23(15,19)30)36-20-18(34-12(3)27)17(33-11(2)26)16(29)14(9-24)35-20/h6-7,14-21,24,29-30H,8-9H2,1-5H3/t14-,15-,16-,17+,18-,19-,20+,21+,22+,23-/m1/s1 |
InChI Key | BFMGZCVIYFGKLI-FTYRJUGBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H32O14 |
Molecular Weight | 532.50 g/mol |
Exact Mass | 532.17920569 g/mol |
Topological Polar Surface Area (TPSA) | 194.00 Ų |
XlogP | -1.00 |
There are no found synonyms. |
![2D Structure of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate 2D Structure of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/df30d070-8147-11ee-9212-65c340780482.jpg)
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 | 98.89% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.93% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.96% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.05% | 95.93% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.63% | 97.28% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.58% | 97.25% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.47% | 91.24% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.43% | 86.92% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.58% | 92.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.58% | 97.09% |
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 | 163027041 |
LOTUS | LTS0261193 |
wikiData | Q104934466 |