| Compound Information | SONAR Target prediction | | Name: | Digitoxigenin | | Unique Identifier: | Prest169 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C23H34O4 | | Molecular Weight: | 343.268 g/mol | | X log p: | 1.482 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 26.3 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 4 | | Rotatable Bond Count: | 1 | | Canonical Smiles: | CC12CCC(O)CC1CCC1C2CCC2(C)C(CCC12O)C1COC(=O)C=1 | | Generic_name: | 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADEC | | Chemical_iupac_name: | DIGITOXIGENIN | | Drug_type: | Experimental | | Drugbank_id: | EXPT01294 | | Logp: | 3.04 | | Drug_category: | Diga16 inhibitor | | Organisms_affected: | -1 |
| Species: |
9606 |
| Condition: |
TMPPre001 |
| Replicates: |
2 |
| Raw OD Value: r im |
2071.0000±0 |
| Normalized OD Score: sc h |
1.0039±0 |
| Z-Score: |
0.0887±0 |
| p-Value: |
0.929288 |
| Z-Factor: |
-8.34036 |
| Fitness Defect: |
0.0733 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Prestwick | | Plate Number and Position: | 6|D7 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 0 nm | | Robot Temperature: | 24.00 Celcius | | Date: | 2006-10-10 YYYY-MM-DD | | Plate CH Control (+): | 1009.5±953.84240 | | Plate DMSO Control (-): | 2021±558.06298 | | Plate Z-Factor: | -4.4864 |
|  png
ps
pdf |
| 8932 |
4-[(3S,5R,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocycl
openta[a]phenanthren-17-yl]-5H-furan-2-one |
| 10071 |
4-[(3R,5S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydro
cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 10094 |
4-[(3S,5S,10R,13R,14S,17S)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-
tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 11015 |
4-[(3R,5R,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydro
cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 13125 |
[(3S,5R,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,1
6,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| 14733 |
[(3S,5R,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,1
6,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 1442 | Additional Members: 8 | Rows returned: 0 | |
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