| 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: |
RSA3 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6964±0.000424264 |
| Normalized OD Score: sc h |
0.9760±0.00181256 |
| Z-Score: |
-1.0331±0.0799922 |
| p-Value: |
0.302306 |
| Z-Factor: |
-1.83475 |
| Fitness Defect: |
1.1963 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 25|H2 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.20 Celcius | | Date: | 2008-04-01 YYYY-MM-DD | | Plate CH Control (+): | 0.042124999999999996±0.00152 | | Plate DMSO Control (-): | 0.7141±0.01564 | | Plate Z-Factor: | 0.9217 |
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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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