Digitalinum verum monoacetate
| Internal ID | 3c82c75d-c1c6-41e7-bee2-e9c43a8e092e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | [(2R,3S,4S,6R)-6-[(2R,3R,4S,6S)-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-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]-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CC(OC(C2OC3CC(C(C(O3)C)OC(=O)C)O)C)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)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)OC(=O)C)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)O)O |
| InChI | InChI=1S/C43H66O14/c1-21-38(48)31(45)17-35(51-21)56-33-19-37(53-23(3)40(33)57-36-18-32(46)39(22(2)52-36)54-24(4)44)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-,38-,39-,40-,41+,42-,43?/m1/s1 |
| InChI Key | YTOYNGLDTBVTJA-MLRICCPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H66O14 |
| Molecular Weight | 807.00 g/mol |
| Exact Mass | 806.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.80 |
| Digitoxin, monoacetate |
| EINECS 246-942-8 |
| 3-((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-hydroxycard-20(22)-enolide monoacetate, (3beta,5beta)- |
| Card-20(22)-enolide, 3-((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-hydroxy-, monoacetate, (3beta,5beta)- |
| 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 | 97.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.70% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.30% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.07% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.03% | 96.77% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.79% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.17% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.16% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.89% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.28% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.58% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.57% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.26% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.33% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.25% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.92% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.50% | 97.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.14% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.02% | 97.25% |
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.
| Solidago rugosa |
| PubChem | 3035155 |
| LOTUS | LTS0250176 |
| wikiData | Q105361799 |