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: |
SEC66 |
Replicates: |
2 |
Raw OD Value: r im |
0.5479±0.00452548 |
Normalized OD Score: sc h |
0.9895±0.00373413 |
Z-Score: |
-0.3998±0.147346 |
p-Value: |
0.690872 |
Z-Factor: |
-18.48 |
Fitness Defect: |
0.3698 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | SPECMTS3 | Plate Number and Position: | 25|H2 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 24.10 Celcius | Date: | 2007-12-07 YYYY-MM-DD | Plate CH Control (+): | 0.044899999999999995±0.00141 | Plate DMSO Control (-): | 0.5499±0.01839 | Plate Z-Factor: | 0.8768 |
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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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