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Compound InformationSONAR Target prediction
Name:

THEAFLAVIN MONOGALLATES

Unique Identifier:SPE00210242
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:688.376 g/mol
X log p:21.02  (online calculus)
Lipinksi Failures2
TPSA61.83
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:16
Rotatable Bond Count:5
Canonical Smiles:OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2C(=O)C(O)=CC(=Cc12)C1Oc2cc(O)cc(O)c2
CC1OC(=O)c1cc(O)c(O)c(O)c1
Class:benztropolone
Source:mixed isomers black tea (3- shown)
Reference:Tet Lets 1970: 5237

Found: 155 active | as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [155]
Species: 4932
Condition: CIN2
Replicates: 2
Raw OD Value: r im 0.4047±0.0397394
Normalized OD Score: sc h 0.5086±0.047674
Z-Score: -27.6702±2.21957
p-Value: 0
Z-Factor: 0.624206
Fitness Defect: INF
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:4|C3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.20 Celcius
Date:2006-02-14 YYYY-MM-DD
Plate CH Control (+):0.039099999999999996±0.00153
Plate DMSO Control (-):0.785975±0.01091
Plate Z-Factor:0.9472
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 2
SPE00201515 0.9936
SPE00241155 1.0000

active | Cluster 8942 | Additional Members: 11 | Rows returned: 71 2 Next >> 
SPE00241155 0.443181818181818
SPE00201515 0.402439024390244
SPE00201506 0.364864864864865
SPE00201507 0.287878787878788
SPE00201513 0.242424242424242
SPE00210238 0.230769230769231

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