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: |
RRP6 |
Replicates: |
2 |
Raw OD Value: r im |
0.6480±0.00841457 |
Normalized OD Score: sc h |
0.9858±0.00597139 |
Z-Score: |
-0.5295±0.244483 |
p-Value: |
0.60188 |
Z-Factor: |
-5.5643 |
Fitness Defect: |
0.5077 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | SPECMTS3 | Plate Number and Position: | 25|H2 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 23.80 Celcius | Date: | 2008-03-14 YYYY-MM-DD | Plate CH Control (+): | 0.041525±0.00070 | Plate DMSO Control (-): | 0.65375±0.01313 | Plate Z-Factor: | 0.9192 |
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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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