| Compound Information | SONAR Target prediction | | Name: | beta-SITOSTEROL | | Unique Identifier: | SPE00107022 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 364.31 g/mol | | X log p: | 3.299 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 0 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 1 | | Rotatable Bond Count: | 6 | | Canonical Smiles: | CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C | | Class: | sterol | | Source: | widespread in plants | | Reference: | J Am Chem Soc 48: 2987 (1926) | | Generic_name: | CHOLESTEROL | | Chemical_iupac_name: | CHOLESTEROL | | Drug_type: | Experimental | | Kegg_compound_id: | C00187 | | Drugbank_id: | EXPT00945 | | Logp: | 7.445 | | Cas_registry_number: | 57-88-5 | | Drug_category: | Nuclear Receptor Ror-Alpha inhibitor | | Organisms_affected: | -1 |
| Species: |
4932 |
| Condition: |
QCR8 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6777±0.00848528 |
| Normalized OD Score: sc h |
1.0198±0.0116576 |
| Z-Score: |
0.8175±0.48095 |
| p-Value: |
0.440048 |
| Z-Factor: |
-4.04908 |
| Fitness Defect: |
0.8209 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 15|D2 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 25.90 Celcius | | Date: | 2008-04-25 YYYY-MM-DD | | Plate CH Control (+): | 0.039275±0.00047 | | Plate DMSO Control (-): | 0.663225±0.01326 | | Plate Z-Factor: | 0.9348 |
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| 194180 |
(3S,5S,9R,10R,13R,15S,17R)-14-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,
16,17-dodecahydrocyclopenta[a]phenanthrene-3,15-diol |
| 194249 |
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1S,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7
,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 195707 |
n/a |
| 196653 |
(3S,5S,9R,10R,13R,14S,17R)-10,13,15-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,14,16,17
-dodecahydrocyclopenta[a]phenanthrene-3,15-diol |
| 196655 |
(3S,10S,13R,14S,17R)-14-(hydroxymethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7
,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 222284 |
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14
,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| internal high similarity DBLink | Rows returned: 8 | 1 2 Next >> |
| active | Cluster 17506 | Additional Members: 20 | Rows returned: 4 | |
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