| Compound Information | SONAR Target prediction |
| Name: | GITOXIN |
| Unique Identifier: | SPE01500986 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C41H64O14 |
| Molecular Weight: | 718.446 g/mol |
| X log p: | 0.185000000000001 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 81.68 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 14 |
| Rotatable Bond Count: | 7 |
| Canonical Smiles: | CC1OC(CC(O)C1O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C)C(CCC3C2CCC2(C) C(C(O)CC32O)C2COC(=O)C=2)C1 |
| Source: | ex Digitalis spp. |
| Reference: | Chem Pharm Bull 18: 1080 (1970) |
| Found: 114 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [114] |
| Species: | 4932 |
| Condition: | APC9 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.6918±0.00176777 |
| Normalized OD Score: sc h | 0.9902±0.00631433 |
| Z-Score: | -0.5317±0.335016 |
| p-Value: | 0.605116 |
| Z-Factor: | -15.5055 |
| Fitness Defect: | 0.5023 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 8 | 1 2 Next >> |
| 91540 | 4-[(3S,5R,8R,9S,10S,13R,14S,16S,17S)-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-6- methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-14,16-dihydroxy-1 0,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2- one |
| 103663 | 4-[3-[5-[5-(4,5-dihydroxy-6-methyl-oxan-2-yl)oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxa n-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]-5H-furan-2-one |
| 168731 | 4-[3-[5-(4,5-dihydroxy-6-methyl-oxan-2-yl)oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-14,16-dihydroxy-10,13-dim ethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 261947 | 4-[3-[5-[5-(4,5-dihydroxy-6-methyl-oxan-2-yl)oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxa n-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]ph enanthren-17-yl]-5H-furan-2-one |
| 441855 | 4-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17S)-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydrox y-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-12,14,16-trih ydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H- furan-2-one |
| 6325222 | 4-[(3S,5R,8R,9S,10S,13R,14S,16S,17S)-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-6- methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-14,16-dihydroxy-1 0,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2- one |
| internal high similarity DBLink | Rows returned: 5 |
| LOPAC 01110 | 0.9038 |
| SPE00100588 | 0.9038 |
| SPE01500676 | 0.9038 |
| SPE01500246 | 0.9417 |
| SPE01500247 | 0.9417 |
| active | Cluster 12609 | Additional Members: 16 | Rows returned: 4 |
| SPE01500246 | 0.472222222222222 |
| SPE00100568 | 0.432432432432432 |
| SPE00100291 | 0.344444444444444 |
| SPE00100588 | 0.239130434782609 |
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