Compound Information | SONAR Target prediction | Name: | AMYGDALIN | Unique Identifier: | SPE01502244 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | | Molecular Weight: | 430.214 g/mol | X log p: | 9.134 (online calculus) | Lipinksi Failures | 2 | TPSA | 60.71 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 12 | Rotatable Bond Count: | 7 | Canonical Smiles: | OCC1OC(OCC2OC(OC(C#N)c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O | Class: | carbohydrate | Source: | Rosaceae spp | Therapeutics: | antiinflammatory, experimental antineoplastic |
Species: |
4932 |
Condition: |
CHS5 |
Replicates: |
2 |
Raw OD Value: r im |
0.7485±0.00820244 |
Normalized OD Score: sc h |
1.0085±0.00484896 |
Z-Score: |
0.4145±0.246252 |
p-Value: |
0.68309 |
Z-Factor: |
-5.21798 |
Fitness Defect: |
0.3811 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum | Plate Number and Position: | 6|G11 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 26.50 Celcius | Date: | 2006-03-28 YYYY-MM-DD | Plate CH Control (+): | 0.039525000000000005±0.00109 | Plate DMSO Control (-): | 0.740075±0.01290 | Plate Z-Factor: | 0.9421 |
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656493 |
(2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl ]oxan-2-yl]oxy-acetonitrile |
656495 |
(2R)-2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ox y-acetonitrile |
656516 |
(2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethy l)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile |
4475723 |
2-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-acetonitrile |
5315207 |
2-phenyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan -2-yl]oxy-acetonitrile |
5459819 |
(2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl ]oxan-2-yl]oxy-acetonitrile |
internal high similarity DBLink | Rows returned: 4 | |
nonactive | Cluster 8825 | Additional Members: 7 | Rows returned: 2 | |
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