methyl (1R,4aS,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | adc78e80-bd2a-47cf-913d-7501f2e2112e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1R,4aS,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1(CC=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@@H]([C@@H]2[C@]1(CC=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10-,11-,12+,13-,15-,16+,17-/m1/s1 |
| InChI Key | LDBMLOLBWUOZGG-SOOQRGJLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O11 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4aS,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/00cd1b10-83a9-11ee-8b1e-19b0ff3a0af0.jpg "2D Structure of methyl (1R,4aS,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.21% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.71% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.57% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.61% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.48% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.41% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.51% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.44% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.38% | 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.
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| There are no matching plants. |
| PubChem | 162954637 |
| LOTUS | LTS0086045 |
| wikiData | Q105150141 |