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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 91 92 93 94 95 96 97 98 99 100  Next >> [144]
Species: 4932
Condition: CHS5
Replicates: 2
Raw OD Value: r im 0.6718±0.0350725
Normalized OD Score: sc h 0.8976±0.0451063
Z-Score: -4.9956±2.32125
p-Value: 0.000397866
Z-Factor: -0.803613
Fitness Defect: 7.8294
Bioactivity Statement: Outlier
Experimental Conditions
Library:Spectrum
Plate Number and Position:23|B3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.90 Celcius
Date:2006-03-28 YYYY-MM-DD
Plate CH Control (+):0.038525000000000004±0.00096
Plate DMSO Control (-):0.737825±0.01044
Plate Z-Factor:0.9347
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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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