| Compound Information | SONAR Target prediction |
| Name: | LANATOSIDE C |
| Unique Identifier: | SPE01501205 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 908.512 g/mol |
| X log p: | 0.014000000000001 (online calculus) |
| Lipinksi Failures | 2 |
| TPSA | 126.44 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 20 |
| Rotatable Bond Count: | 12 |
| Canonical Smiles: | CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C )O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2COC(=O)C=2)C1 |
| Source: | cardiotonc Digitalis lanata |
| Reference: | Helv Chim Acta 35: 1318 (1952) |
| Therapeutics: | cardiotonic |
| Found: 205 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [205] |
| Species: | 4932 |
| Condition: | BCK1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.8880±0.0243952 |
| Normalized OD Score: sc h | 0.9919±0.0023914 |
| Z-Score: | 0.0190±0.047069 |
| p-Value: | 0.973454 |
| Z-Factor: | -489.329 |
| Fitness Defect: | 0.0269 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 30 | << Back 1 2 3 4 5 |
| 5702228 | [(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[[(3S,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dime thyl-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-methyl-oxan-3-yl]oxy-4-hydroxy-2-methyl-oxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5R,6R)-3 ,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-4-yl] acetate |
| 6324908 | [(2S,3S,4R,5S,6R)-5-hydroxy-6-[[(3S,5R,8R,10S,13R,14S)-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]-4-methoxy-2-methyl-o xan-3-yl] acetate |
| 6419890 | [(3R,4R)-6-[(3R,4R)-6-[(3R,4R)-6-[[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-methyl-oxan-3-yl]oxy-4- hydroxy-2-methyl-oxan-3-yl]oxy-2-methyl-3-[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-ox an-4-yl] acetate |
| 6604353 | [(2S,3R,4S,6R)-6-[(2S,3R,4S,6R)-6-[(2S,3R,4S,6R)-6-[[(3R,5S,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-8 ,9,10,13-tetramethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phena nthren-3-yl]oxy]-4-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2-methyl-oxan-3-yl]oxy-2-methyl-3-[(2R,3S,4R ,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-4-yl] acetate |
| 6713147 | [(2R,4R,6S)-6-[(2S,3R)-4-hydroxy-6-[(2R,4R,6R)-4-hydroxy-6-[[(5S,8R,9S,10S,14R,17R)-14-hydroxy-10,13-dim ethyl-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-methyl-oxan-3-yl]oxy-2-methyl-oxan-3-yl]oxy-2-methyl-3-[(3S,4R,5S)-3,4,5-trihydroxy-6-(hydrox ymethyl)oxan-2-yl]oxy-oxan-4-yl] acetate |
| 6713956 | [(3R,4R)-6-[(3R,4R)-6-[(3R,4R)-6-[[(5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-8,9,10,13-tetramethyl- 17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hy droxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2-methyl-oxan-3-yl]oxy-2-methyl-3-[(3S,4R,5R)-3,4,5-trihydroxy-6- (hydroxymethyl)oxan-2-yl]oxy-oxan-4-yl] acetate |
| internal high similarity DBLink | Rows returned: 7 | 1 2 Next >> |
| SPE00100568 | 0.9043 |
| LOPAC 01110 | 0.9135 |
| SPE00100588 | 0.9135 |
| SPE01500676 | 0.9135 |
| SPE01501136 | 0.9231 |
| SPE01500246 | 0.9327 |
| active | Cluster 15011 | Additional Members: 2 | Rows returned: 0 |
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