methyl (2R,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
| Internal ID | 157c05d4-24d3-4948-b67f-40bb3133b3d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | methyl (2R,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1 |
| InChI Key | RBPCODNTTHTSFN-YOBCDLJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36O11 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of methyl (2R,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cd259de0-85da-11ee-a08c-ed1dbc773093.jpg "2D Structure of methyl (2R,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-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 | 98.83% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.83% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.81% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.21% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.06% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.16% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.55% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.46% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.29% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.36% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.26% | 97.14% |
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 crispa |
| PubChem | 162936946 |
| LOTUS | LTS0134001 |
| wikiData | Q105233241 |