methyl (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 014f6db7-85e7-4a3e-ac97-d9e663fe7042 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C17H26O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9-,10+,11-,12+,13+,15+,16+,17-/m1/s1 |
| InChI Key | MLTZHVBDDNOQNM-OOUSBCDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O11 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/890b3c70-8606-11ee-95f8-17046c4d59d7.jpg "2D Structure of methyl (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate")
| 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 | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.99% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.68% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.64% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.95% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.78% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.10% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.74% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.16% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| Penstemon barbatus |
| Penstemon grandiflorus |
| PubChem | 162931299 |
| LOTUS | LTS0138147 |
| wikiData | Q105167143 |