| Compound Information | SONAR Target prediction | | Name: | SODIUM DEHYDROCHOLATE | | Unique Identifier: | SPE01500225 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 392.251 g/mol | | X log p: | -1.652 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 91.34 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 5 | | Rotatable Bond Count: | 4 | | Canonical Smiles: | [Na+].[O-]C(=O)CCC(C)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O | | Source: | semisynthetic | | Therapeutics: | choleretic |
| Species: |
4932 |
| Condition: |
AAT2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7232±0.00692965 |
| Normalized OD Score: sc h |
0.9929±0.0038456 |
| Z-Score: |
-0.3822±0.212896 |
| p-Value: |
0.705532 |
| Z-Factor: |
-10.8502 |
| Fitness Defect: |
0.3488 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 3|H2 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 23.50 Celcius | | Date: | 2008-04-08 YYYY-MM-DD | | Plate CH Control (+): | 0.039724999999999996±0.00061 | | Plate DMSO Control (-): | 0.71515±0.01123 | | Plate Z-Factor: | 0.9461 |
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ps
pdf |
| 2974 |
4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)p
entanoate |
| 2975 |
4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)p
entanoic acid |
| 6674 |
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| 8957 |
sodium
4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)p
entanoate |
| 94192 |
(4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H
-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| 111335 |
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoate; magnesium(+2) cation |
| internal high similarity DBLink | Rows returned: 35 | 1 2 3 4 5 6 Next >> |
| active | Cluster 7145 | Additional Members: 4 | Rows returned: 0 | |
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