[4,5,6-Trihydroxy-2-(hydroxymethyl)oxan-3-yl] 1-hydroxy-6-(1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | f871ae97-2062-423d-a3ef-5d5c69ae61e4 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 1-hydroxy-6-(1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1CCC2C1C(OC=C2C(=O)OC3CC4C(C3C)C(OC=C4C(=O)OC5C(OC(C(C5O)O)O)CO)O)O |
| SMILES (Isomeric) | CC1CCC2C1C(OC=C2C(=O)OC3CC4C(C3C)C(OC=C4C(=O)OC5C(OC(C(C5O)O)O)CO)O)O |
| InChI | InChI=1S/C26H36O13/c1-9-3-4-11-13(7-35-24(32)17(9)11)22(30)37-15-5-12-14(8-36-25(33)18(12)10(15)2)23(31)39-21-16(6-27)38-26(34)20(29)19(21)28/h7-12,15-21,24-29,32-34H,3-6H2,1-2H3 |
| InChI Key | GRBFZZYLGGPJJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O13 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [4,5,6-Trihydroxy-2-(hydroxymethyl)oxan-3-yl] 1-hydroxy-6-(1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c43fa910-860e-11ee-bb21-e30b2821b936.jpg "2D Structure of [4,5,6-Trihydroxy-2-(hydroxymethyl)oxan-3-yl] 1-hydroxy-6-(1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl)oxy-7-methyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.68% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.41% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.53% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.11% | 95.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.37% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.27% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.25% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.06% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.48% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.14% | 95.89% |
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.
| Viburnum urceolatum |
| PubChem | 163008611 |
| LOTUS | LTS0082534 |
| wikiData | Q105015688 |