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Compound InformationSONAR Target prediction
Name:

THEAFLAVIN DIGALLATE

Unique Identifier:SPE00201515
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:836.448 g/mol
X log p:26.678  (online calculus)
Lipinksi Failures2
TPSA88.13
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:20
Rotatable Bond Count:8
Canonical Smiles:Oc1cc(O)c2CC(OC(=O)c3cc(O)c(O)c(O)c3)C(Oc2c1)C1C=C(O)C(=O)c2c(O)c(O)cc
(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2C=1
Class:benztropolone
Source:pigment in black tea

Found: 144 active | as graph: single | with analogs [1] << Back 41 42 43 44 45 46 47 48 49 50  Next >> [144]
Species: 4932
Condition: MRC1
Replicates: 2
Raw OD Value: r im 0.4771±0.0289207
Normalized OD Score: sc h 0.7242±0.0308385
Z-Score: -13.8465±1.09585
p-Value: 2.3904e-39
Z-Factor: 0.398438
Fitness Defect: 88.9294
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:13|F8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.80 Celcius
Date:2008-01-15 YYYY-MM-DD
Plate CH Control (+):0.044149999999999995±0.00042
Plate DMSO Control (-):0.65835±0.01556
Plate Z-Factor:0.9441
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 2
SPE00210242 0.9936
SPE00241155 0.9936

nonactive | Cluster 8942 | Additional Members: 11 | Rows returned: 81 2 Next >> 
SPE00211477 0.539473684210526
SPE00241155 0.443181818181818
SPE00210242 0.443181818181818
SPE00201506 0.364864864864865
SPE00201507 0.287878787878788
SPE00201513 0.242424242424242

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