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Compound InformationSONAR 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 Failures0
TPSA52.98
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

Found: 205 nonactive as graph: single | with analogs [1] << Back 41 42 43 44 45 46 47 48 49 50  Next >> [205]
Species: 4932
Condition: FUR4
Replicates: 2
Raw OD Value: r im 0.4445±0.0168291
Normalized OD Score: sc h 0.9913±0.00252325
Z-Score: -0.2238±0.0257457
p-Value: 0.822946
Z-Factor: -6.87523
Fitness Defect: 0.1949
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:19|C5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.30 Celcius
Date:2006-03-22 YYYY-MM-DD
Plate CH Control (+):0.039275000000000004±0.00151
Plate DMSO Control (-):0.4518±0.00755
Plate Z-Factor:0.9135
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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
LOPAC 00004 0.9658
SPE02300170 0.9658
LOPAC 00008 0.9932
SPE01500155 0.9932
LOPAC 00005 1.0000

active | Cluster 9605 | Additional Members: 8 | Rows returned: 0
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