methyl (2S,4aS,6S,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
| Internal ID | 08df8bdb-b79f-4991-afdb-d54c5fe947a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | methyl (2S,4aS,6S,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O12/c1-25-8-15(12-6-7-35-11-12)38-24(32)26(25,33)9-16(18-13(22(31)34-2)4-3-5-14(18)25)36-23-21(30)20(29)19(28)17(10-27)37-23/h6-7,11,14-17,19-21,23,27-30,33H,3-5,8-10H2,1-2H3/t14-,15+,16+,17-,19-,20+,21-,23-,25+,26-/m1/s1 |
| InChI Key | CJULHZZXTRTMJU-DCUQFIQASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H34O12 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of methyl (2S,4aS,6S,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7e84b8e0-860a-11ee-aab0-975446582dc8.jpg "2D Structure of methyl (2S,4aS,6S,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-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 | 98.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.95% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.45% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.79% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.68% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.01% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.82% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.53% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.51% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.07% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.46% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.45% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.91% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.08% | 83.82% |
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.
| Tinospora cordifolia |
| PubChem | 101915817 |
| LOTUS | LTS0044363 |
| wikiData | Q104961712 |