[(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
| Internal ID | f3a47a20-c842-44c4-beca-582b296ea35a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | [(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CC(OC(C2OC3CC(C(C(O3)C)O)OC(=O)C)C)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC=O)O)C)C)OC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)OC(=O)C)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| InChI | InChI=1S/C50H76O21/c1-22-41(55)31(66-25(4)53)15-39(64-22)71-46-24(3)65-37(17-33(46)68-38-16-32(42(56)23(2)63-38)69-47-45(59)44(58)43(57)35(19-51)70-47)67-28-9-11-48(5)27(14-28)7-8-30-29(48)10-12-49(6)40(26-13-36(54)61-20-26)34(62-21-52)18-50(30,49)60/h13,21-24,27-35,37-47,51,55-60H,7-12,14-20H2,1-6H3/t22-,23-,24-,27-,28+,29+,30-,31+,32+,33+,34+,35-,37-,38-,39-,40+,41-,42-,43-,44+,45-,46-,47-,48+,49-,50?/m1/s1 |
| InChI Key | ICEVACCZVSWGIL-RIHNEJIDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H76O21 |
| Molecular Weight | 1013.10 g/mol |
| Exact Mass | 1012.48790943 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/393d8b80-8622-11ee-b07b-19f3cdb8018d.jpg "2D Structure of [(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate")
| 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 | 98.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.34% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.67% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.67% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.65% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.69% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.66% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.04% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.48% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.29% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.97% | 85.14% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.76% | 96.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.73% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.22% | 96.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.70% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.94% | 92.94% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.86% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.39% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.02% | 91.24% |
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.
| Digitalis lanata |
| PubChem | 209798 |
| LOTUS | LTS0047496 |
| wikiData | Q105110930 |