[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 280a3f70-2d65-462d-a03c-2b61c3211378 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCC4C(C(C(C(O4)OC5=CC=C(C=C5)O)O)O)O)(CO)O |
| SMILES (Isomeric) | C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCC4C(C(C(C(O4)OC5=CC=C(C=C5)O)O)O)O)(CO)O |
| InChI | InChI=1S/C28H36O17/c29-7-15-18(32)20(34)23(37)27(43-15)45-25-17-13(5-6-28(17,39)10-30)14(8-41-25)24(38)40-9-16-19(33)21(35)22(36)26(44-16)42-12-3-1-11(31)2-4-12/h1-6,8,13,15-23,25-27,29-37,39H,7,9-10H2 |
| InChI Key | SWPCUCSDISESSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O17 |
| Molecular Weight | 644.60 g/mol |
| Exact Mass | 644.19524968 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | -3.50 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ac4f8360-85d6-11ee-ba85-b7b42ecc013d.jpg "2D Structure of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.58% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.33% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.61% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.02% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.75% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.08% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.84% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.54% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.50% | 86.92% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.39% | 94.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.35% | 95.83% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.81% | 85.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.50% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.11% | 92.50% |
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.
| Vaccinium dunalianum |
| PubChem | 162879138 |
| LOTUS | LTS0174909 |
| wikiData | Q105262785 |