| Compound Information | SONAR Target prediction | | Name: | METHYL DEOXYCHOLATE | | Unique Identifier: | SPE00270051 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 364.265 g/mol | | X log p: | -0.0670000000000001 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 26.3 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 4 | | Rotatable Bond Count: | 5 | | Canonical Smiles: | COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | | Class: | sterol | | Source: | rabbit bile & feces | | Reference: | Helv Chim Acta 25:797 (1942); J Biol Chem 238: 3846 (1963) | | Generic_name: | METHYL NONANOATE (ESTER) | | Chemical_iupac_name: | METHYL NONANOATE (ESTER) | | Drug_type: | Experimental | | Drugbank_id: | EXPT02376 | | Drug_category: | Neutrophil Gelatinase inhibitor | | Organisms_affected: | -1 |
| Species: |
4932 |
| Condition: |
CHS7 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.4717±0.0362746 |
| Normalized OD Score: sc h |
0.8188±0.0234863 |
| Z-Score: |
-5.7931±0.281013 |
| p-Value: |
0.0000000121099 |
| Z-Factor: |
0.304141 |
| Fitness Defect: |
18.2292 |
| Bioactivity Statement: |
Active |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 9|E6 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.80 Celcius | | Date: | 2008-02-21 YYYY-MM-DD | | Plate CH Control (+): | 0.040325±0.00089 | | Plate DMSO Control (-): | 0.5615749999999999±0.01027 | | Plate Z-Factor: | 0.9362 |
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| 7173432 |
(3R,5S,8R,9R,10S,12S,13R,14R,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylic acid |
| 7173433 |
(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylate |
| 7173434 |
(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylic acid |
| 7173435 |
(3R,5S,8R,9S,10S,12S,13R,14R,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylate |
| 7173436 |
(3R,5S,8R,9S,10S,12S,13R,14R,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylic acid |
| 7233170 |
methyl
(4R)-4-[(3R,5R,8S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,1
7-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| internal high similarity DBLink | Rows returned: 7 | 1 2 Next >> |
| active | Cluster 2228 | Additional Members: 18 | Rows returned: 6 | |
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