Acetylgitoxin-alpha [German]
Internal ID | 2fd40ce5-a661-4bc1-a5c3-25cced7bb817 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | [(3S,5R,8R,9S,10S,13R,16R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-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-16-yl] acetate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2CC(OC(C2OC3CC(C(C(O3)C)O)O)C)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC(=O)C)O)C)C)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)O)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)C)O)C)C)O)O |
InChI | InChI=1S/C43H66O15/c1-20-38(48)29(45)15-34(52-20)57-31-17-36(54-22(3)40(31)58-35-16-30(46)39(49)21(2)53-35)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(47)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-46,48-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27+,28-,29+,30+,31+,32-,34-,35-,36-,37+,38-,39-,40-,41+,42-,43?/m1/s1 |
InChI Key | SZHBGTRKQDNXNC-RIYHBKJUSA-N |
Popularity | 0 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 | 1.60 |
alpha-Acetylgitoxin |
Gitoxigenin + zuckerkette wie bei acetyl-digitoxin-alpha [German] |
29362-48-9 |
5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-alpha-dihydroxy-, 16-acetate |
Gitoxigenin + zuckerkette wie bei acetyl-digitoxin-alpha |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.65% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.07% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.57% | 95.89% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.80% | 85.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.54% | 82.69% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.83% | 81.11% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.09% | 92.94% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.93% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.92% | 94.33% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.70% | 97.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.55% | 99.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.31% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.42% | 92.50% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.41% | 90.00% |
CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 82.60% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.61% | 94.00% |
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 | 207215 |
LOTUS | LTS0150400 |
wikiData | Q104252840 |