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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 101 102 103 104 105 106 107 108 109 110  Next >> [155]
Species: 4932
Condition: KRE1
Replicates: 2
Raw OD Value: r im 0.5691±0.0339411
Normalized OD Score: sc h 0.2433±0.0425854
Z-Score: -41.2362±1.61525
p-Value: 0
Z-Factor: 0.778938
Fitness Defect: INF
Bioactivity Statement: Toxic
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:13|E9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:29.00 Celcius
Date:2008-04-02 YYYY-MM-DD
Plate CH Control (+):0.041999999999999996±0.00080
Plate DMSO Control (-):0.5842499999999999±0.01396
Plate Z-Factor:0.8978
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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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