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: |
NPR1 |
Replicates: |
2 |
Raw OD Value: r im |
0.9786±0.0299813 |
Normalized OD Score: sc h |
0.9756±0.0345729 |
Z-Score: |
0.6519±0.877586 |
p-Value: |
0.58908 |
Z-Factor: |
-15.3756 |
Fitness Defect: |
0.5292 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum_ED | Plate Number and Position: | 19|B5 | Drug Concentration: | 50.00 nM | OD Absorbance: | 595 nm | Robot Temperature: | 30.00 Celcius | Date: | 2012-09-18 YYYY-MM-DD | Plate CH Control (+): | 0.001975±0.00076 | Plate DMSO Control (-): | 1.0113750000000001±0.03790 | Plate Z-Factor: | 0.8840 |
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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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