| 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: |
APC9 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6910±0.00169706 |
| Normalized OD Score: sc h |
0.9826±0.00383145 |
| Z-Score: |
-0.9456±0.193891 |
| p-Value: |
0.348894 |
| Z-Factor: |
-7.31816 |
| Fitness Defect: |
1.053 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 6|G11 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 22.90 Celcius | | Date: | 2007-11-22 YYYY-MM-DD | | Plate CH Control (+): | 0.042225±0.00072 | | Plate DMSO Control (-): | 0.688175±0.02109 | | Plate Z-Factor: | 0.8974 |
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ps
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| 2180 |
2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ace
tonitrile |
| 34751 |
2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa
n-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile |
| 39999 |
2-phenyl-2-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]o
xan-2-yl]oxy-acetonitrile |
| 184959 |
(2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl
]oxan-2-yl]oxy-acetonitrile |
| 192713 |
2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan
-2-yl]oxy-acetonitrile |
| 441468 |
(2S)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl
]oxan-2-yl]oxy-acetonitrile |
| internal high similarity DBLink | Rows returned: 4 | |
| active | Cluster 8825 | Additional Members: 7 | Rows returned: 0 | |
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