methyl 6-[4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | d3927a1f-f769-4f3b-a3ba-08674e1a5b89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl 6-[4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O20/c1-5-15-16(6-7-48-14(3)38)18(11-49-32(15)54-34-28(43)26(41)24(39)21(9-36)52-34)31(46)51-20-8-17-19(30(45)47-4)12-50-33(23(17)13(20)2)55-35-29(44)27(42)25(40)22(10-37)53-35/h5,11-13,15-17,20-29,32-37,39-44H,1,6-10H2,2-4H3 |
| InChI Key | HHQSMLRBHWUMDI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O20 |
| Molecular Weight | 790.80 g/mol |
| Exact Mass | 790.28954398 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of methyl 6-[4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/146c3d40-85fe-11ee-b9aa-c5c81ccd1dfb.jpg "2D Structure of methyl 6-[4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[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 | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.27% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.09% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.03% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.96% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.33% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.36% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.31% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.23% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.90% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.27% | 90.00% |
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.
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| There are no matching plants. |
| PubChem | 162861855 |
| LOTUS | LTS0045374 |
| wikiData | Q105028491 |