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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: 82 nonactive | as graph: single | with analogs [1] << Back 31 32 33 34 35 36 37 38 39 40  Next >> [82]
Species: 4932
Condition: CIN8
Replicates: 2
Raw OD Value: r im 0.6383±0.00452548
Normalized OD Score: sc h 0.9153±0.00143275
Z-Score: -3.9375±0.217208
p-Value: 0.0000986512
Z-Factor: 0.177768
Fitness Defect: 9.2239
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:23|B3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.20 Celcius
Date:2006-02-24 YYYY-MM-DD
Plate CH Control (+):0.039275000000000004±0.00082
Plate DMSO Control (-):0.7707999999999999±0.00953
Plate Z-Factor:0.9640
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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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