methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3R,4S,5S)-4-acetyloxy-3-hydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
| Internal ID | dbc689d6-afd5-4559-ad51-db19f21ca1fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3R,4S,5S)-4-acetyloxy-3-hydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H54O20/c1-17(40)51-16-24-28(52-18(2)41)29(53-19(3)42)30(54-20(4)43)34(56-24)58-26-14-23-33(46)57-27(39(47)31(55-21(5)44)35(49-9)59-36(39)50-10)15-37(23,6)25-13-11-12-22(32(45)48-8)38(25,26)7/h12,23-31,34-36,47H,11,13-16H2,1-10H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,34-,35-,36-,37+,38+,39+/m0/s1 |
| InChI Key | PXIKPTDJEZTINM-ABXRLSDBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H54O20 |
| Molecular Weight | 842.80 g/mol |
| Exact Mass | 842.32084411 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3R,4S,5S)-4-acetyloxy-3-hydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/707a7eb0-8557-11ee-bded-5b6c5124a156.jpg "2D Structure of methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3R,4S,5S)-4-acetyloxy-3-hydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)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 | 97.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.13% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.83% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.80% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.43% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.45% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.86% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.06% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.54% | 96.43% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.14% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.02% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.62% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 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.
| Tinospora crispa |
| PubChem | 163009284 |
| LOTUS | LTS0119711 |
| wikiData | Q105216204 |