Diginatin
Internal ID | 159d70b1-46bb-4219-84b2-fb2775af6be6 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CC(C7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)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(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O |
InChI | InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
InChI Key | AASCKLXRKILUGL-KDVLELMDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H64O15 |
Molecular Weight | 796.90 g/mol |
Exact Mass | 796.42452133 g/mol |
Topological Polar Surface Area (TPSA) | 223.00 Ų |
XlogP | 0.30 |
52589-12-5 |
Diginatigenin 3-O-tridigitoxoside |
Digoxin Impurity E |
3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
41E2842504 |
3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide |
Diginatigenin-tridigitoxosid |
EINECS 258-028-6 |
Diginatigenin-tridigitoxosid [German] |
UNII-41E2842504 |
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 |
---|---|---|---|---|
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.01% | 100.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.31% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.85% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.01% | 82.69% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.34% | 89.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.85% | 96.43% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.75% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.20% | 96.77% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.79% | 92.94% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.73% | 94.75% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.61% | 94.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.59% | 96.21% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.43% | 97.33% |
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 | 441855 |
LOTUS | LTS0161919 |
wikiData | Q27103226 |