| Compound Information | SONAR Target prediction | | Name: | DIGOXIGENIN | | Unique Identifier: | SPE00100688 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C23H34O5 | | Molecular Weight: | 357.251 g/mol | | X log p: | 0.831 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 26.3 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 5 | | Rotatable Bond Count: | 1 | | Canonical Smiles: | CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(CCC12O)C1COC(=O)C=1 | | Source: | aglycon of digitoxin, thevetin, cerberin, echujin, evomonoside; mp 217-218 | | Reference: | J Chem Soc 1954: 2012 | | Generic_name: | 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEX | | Chemical_iupac_name: | DIGOXIGENIN | | Drug_type: | Experimental | | Drugbank_id: | EXPT01244 | | Logp: | 2.12 | | Drug_category: | Diga16 inhibitor | | Organisms_affected: | -1 |
| Species: |
4932 |
| Condition: |
APC9 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7050±0.00820244 |
| Normalized OD Score: sc h |
0.9820±0.00643109 |
| Z-Score: |
-0.9808±0.364164 |
| p-Value: |
0.342564 |
| Z-Factor: |
-85.6816 |
| Fitness Defect: |
1.0713 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 2|F7 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 21.40 Celcius | | Date: | 2007-11-22 YYYY-MM-DD | | Plate CH Control (+): | 0.0412±0.00025 | | Plate DMSO Control (-): | 0.69275±0.12390 | | Plate Z-Factor: | 0.4147 |
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ps
pdf |
| 10574 |
4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahyd
ro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 11219 |
4-[(3S,5S,10R,13R,14S,17S)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-d
odecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 12539 |
4-[(1R,3R,5R,10S,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradec
ahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 14436 |
4-[(3S,5S,7S,10R,13R,14S,17S)-3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradec
ahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 15478 |
4-[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-3,12,14-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 |
| 15987 |
4-[(3S,5S,10R,12R,13S,14S,17S)-3,5,12,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,1
5,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| internal high similarity DBLink | Rows returned: 1 | |
| active | Cluster 1442 | Additional Members: 8 | Rows returned: 0 | |
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