alpha-Acetyldigoxin
Internal ID | 7b38274d-6fdf-412e-8884-0ed4ba259286 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-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-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O |
InChI | InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1 |
InChI Key | HWKJSYYYURVNQU-DXJNJSHLSA-N |
Popularity | 93 references in papers |
Molecular Formula | C43H66O15 |
Molecular Weight | 823.00 g/mol |
Exact Mass | 822.44017139 g/mol |
Topological Polar Surface Area (TPSA) | 209.00 Ų |
XlogP | 1.80 |
Acetyldigoxin |
5511-98-8 |
Lanatilin |
Sandolanid |
Digoxin, 3'''-acetate |
Lanadigin |
.alpha.-acetyldigoxin |
Q28IFH7A50 |
Desglucolanatoside C |
3'''-Acetyldigoxin |
There are more than 10 synonyms. If you wish to see them all click here. |
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 | 98.78% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.12% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.16% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.72% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.80% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.74% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.38% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.63% | 99.23% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.71% | 94.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.28% | 92.94% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.82% | 91.19% |
CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.34% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.87% | 92.50% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.32% | 81.11% |
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 grandiflora |
Digitalis lanata |
PubChem | 11765960 |
LOTUS | LTS0264855 |
wikiData | Q104252849 |