methyl (1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 02d77a88-19fd-458e-8aff-79c41600ca25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O12/c1-8(21)29-7-19(26)4-3-9-10(16(25)27-2)6-28-17(12(9)19)31-18-15(24)14(23)13(22)11(5-20)30-18/h6,9,11-15,17-18,20,22-24,26H,3-5,7H2,1-2H3/t9-,11-,12-,13-,14+,15-,17+,18+,19+/m1/s1 |
| InChI Key | GNQKAJYIQRENIU-JQZIGCQDSA-N |
| Popularity | 2 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 methyl (1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/10475f80-8673-11ee-8a38-2daae4f5229a.jpg "2D Structure of methyl (1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-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 | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.18% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.26% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.07% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.96% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.77% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.89% | 91.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.70% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.26% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.04% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.92% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.89% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 100.00% |
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.
| Fouquieria diguetii |
| PubChem | 162999827 |
| LOTUS | LTS0196093 |
| wikiData | Q105013118 |