(1S,4aS,6R,7R,7aS)-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-4a,6,7-triol
| Internal ID | b7caca5a-f902-43bb-a4c1-4420944ec413 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (1S,4aS,6R,7R,7aS)-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-4a,6,7-triol |
| SMILES (Canonical) | CC1(C(CC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@]1([C@@H](C[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C15H24O10/c1-14(21)7(17)4-15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1 |
| InChI Key | XPRBGBUKKZEUFV-YYDKPPGPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O10 |
| Molecular Weight | 364.34 g/mol |
| Exact Mass | 364.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -3.30 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,6R,7R,7aS)-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-4a,6,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0b190de0-8630-11ee-a3a3-5dea47662b3f.jpg "2D Structure of (1S,4aS,6R,7R,7aS)-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-4a,6,7-triol")
| 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 | 97.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.71% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.53% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.20% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.73% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.11% | 95.83% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.39% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.85% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.62% | 91.49% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.97% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 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.
| Angelonia integerrima |
| Physostegia virginiana |
| PubChem | 21628747 |
| LOTUS | LTS0125517 |
| wikiData | Q105338952 |