B-Methyldigitoxin
| Internal ID | 8fd3c07e-7f82-4732-9cce-a2d51bfcc442 |
| 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,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)OC |
| 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]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)OC |
| InChI | InChI=1S/C42H66O13/c1-21-37(48-6)30(43)17-35(50-21)54-39-23(3)52-36(19-32(39)45)55-38-22(2)51-34(18-31(38)44)53-26-9-12-40(4)25(16-26)7-8-29-28(40)10-13-41(5)27(11-14-42(29,41)47)24-15-33(46)49-20-24/h15,21-23,25-32,34-39,43-45,47H,7-14,16-20H2,1-6H3/t21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,32+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1 |
| InChI Key | UGVQFIBOEVBLFO-UVTQLXIOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H66O13 |
| Molecular Weight | 779.00 g/mol |
| Exact Mass | 778.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
| 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 | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.30% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.82% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.48% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.35% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.69% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.52% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.46% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.41% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.48% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.75% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.43% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.00% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.31% | 90.00% |
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 | 86574166 |
| LOTUS | LTS0275658 |
| wikiData | Q104253512 |