Compound Information | SONAR Target prediction | Name: | THEOBROMINE | Unique Identifier: | SPE01500649 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | | Molecular Weight: | 172.101 g/mol | X log p: | 1.673 (online calculus) | Lipinksi Failures | 0 | TPSA | 52.98 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 6 | Rotatable Bond Count: | 0 | Canonical Smiles: | Cn1cnc2N(C)C(=O)NC(=O)c12 | Class: | alkaloid | Source: | Camelia, Theobroma, Cola spp | Therapeutics: | diuretic, bronchodilator, cardiotonic |
Species: |
4932 |
Condition: |
CIN8 |
Replicates: |
2 |
Raw OD Value: r im |
0.7895±0.00537401 |
Normalized OD Score: sc h |
0.9911±0.00618319 |
Z-Score: |
0.4611±0.343701 |
p-Value: |
0.65438 |
Z-Factor: |
-3.75295 |
Fitness Defect: |
0.4241 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum | Plate Number and Position: | 19|C5 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 26.90 Celcius | Date: | 2006-02-24 YYYY-MM-DD | Plate CH Control (+): | 0.038349999999999995±0.00157 | Plate DMSO Control (-): | 0.7673749999999999±0.00793 | Plate Z-Factor: | 0.9627 |
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DBLink | Rows returned: 4 | |
5429 |
3,7-dimethylpurine-2,6-dione |
24700 |
sodium 3,7-dimethylpurine-2,6-dione |
205018 |
3,7-dimethylpurine-2,6-dione hydroiodide |
3031945 |
lithium 3,7-dimethylpurine-2,6-dione |
internal high similarity DBLink | Rows returned: 5 | |
active | Cluster 9605 | Additional Members: 8 | Rows returned: 0 | |
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