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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 131 132 133 134 135 136 137 138 139 140  Next >> [144]
Species: 4932
Condition: TOP1
Replicates: 2
Raw OD Value: r im 0.0779±0.000141421
Normalized OD Score: sc h 0.2165±0.00405721
Z-Score: -6.8184±0.46215
p-Value: 0.0000000000429026
Z-Factor: 0.733472
Fitness Defect: 23.8721
Bioactivity Statement: Toxic
Experimental Conditions
Library:Spectrum
Plate Number and Position:23|B3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.20 Celcius
Date:2006-04-25 YYYY-MM-DD
Plate CH Control (+):0.038925±0.00188
Plate DMSO Control (-):0.388775±0.02458
Plate Z-Factor:0.7486
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DBLink | Rows returned: 0

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

active | Cluster 8942 | Additional Members: 11 | Rows returned: 71 2 Next >> 
SPE00241155 0.443181818181818
SPE00210242 0.443181818181818
SPE00201506 0.364864864864865
SPE00201507 0.287878787878788
SPE00201513 0.242424242424242
SPE00210238 0.230769230769231

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