| Compound Information | SONAR Target prediction | | Name: | ALLOPREGNANOLONE | | Unique Identifier: | SPE00100303 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 286.239 g/mol | | X log p: | 0.39 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 17.07 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 2 | | Rotatable Bond Count: | 1 | | Canonical Smiles: | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C | | Class: | sterol | | Source: | semisynthetic | | Reference: | J Am Chem Soc 59: 616 (1937) | | Generic_name: | AETIOCHOLANOLONE | | Chemical_iupac_name: | AETIOCHOLANOLONE | | Drug_type: | Experimental | | Drugbank_id: | EXPT00443 | | Drug_category: | Alcohol Sulfotransferase inhibitor | | Organisms_affected: | -1 |
| Species: |
4932 |
| Condition: |
DRS2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.5952±0.0222032 |
| Normalized OD Score: sc h |
0.8494±0.0157852 |
| Z-Score: |
-6.5015±0.665672 |
| p-Value: |
0.000000000817384 |
| Z-Factor: |
0.270296 |
| Fitness Defect: |
20.9249 |
| Bioactivity Statement: |
Active |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 9|G10 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 23.00 Celcius | | Date: | 2008-01-11 YYYY-MM-DD | | Plate CH Control (+): | 0.041325±0.00041 | | Plate DMSO Control (-): | 0.6839500000000001±0.01415 | | Plate Z-Factor: | 0.9346 |
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ps
pdf |
| 3019961 |
8-hydroxy-2,6-dimethyl-octan-3-one |
| 3080558 |
(5S,8R,9S,10S,13R,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradec
ahydrocyclopenta[a]phenanthren-3-one |
| 3085172 |
(4R,4aR,6aS,6aR,6bR,8aS,10R,12aS,14aR,14bR)-10-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8
,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| 3264544 |
n/a |
| 3416437 |
3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one |
| 3434806 |
1-(17-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren
-3-yl)ethanone |
| internal high similarity DBLink | Rows returned: 5 | |
| active | Cluster 17389 | Additional Members: 4 | Rows returned: 1 | |
|
