| 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: |
BRE1 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.4798±0.0249609 |
| Normalized OD Score: sc h |
1.0128±0.020689 |
| Z-Score: |
0.2408±0.385299 |
| p-Value: |
0.791268 |
| Z-Factor: |
-14.9495 |
| Fitness Defect: |
0.2341 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 6|G11 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.70 Celcius | | Date: | 2006-03-16 YYYY-MM-DD | | Plate CH Control (+): | 0.039275000000000004±0.00155 | | Plate DMSO Control (-): | 0.5088±0.02059 | | Plate Z-Factor: | 0.8530 |
|  png
ps
pdf |
| 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 | |
|
