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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: 67 nonactive | as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [67]
Species: 4932
Condition: IRE1
Replicates: 2
Raw OD Value: r im 0.6763±0.0243952
Normalized OD Score: sc h 0.9871±0.0298921
Z-Score: -2.9121±1.69715
p-Value: 0.0434646
Z-Factor: -257.553
Fitness Defect: 3.1358
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:4|C3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.80 Celcius
Date:2007-11-23 YYYY-MM-DD
Plate CH Control (+):0.0401±0.00070
Plate DMSO Control (-):0.7075750000000001±0.13088
Plate Z-Factor:0.3396
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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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