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Compound InformationSONAR Target prediction
Name:

2-,2--BISEPIGALLOCATECHIN MONOGALLATE

Unique Identifier:SPE00201506
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:732.385 g/mol
X log p:20.356  (online calculus)
Lipinksi Failures2
TPSA44.76
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:18
Rotatable Bond Count:6
Canonical Smiles:OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)cc1C1Oc2cc(O)cc(O)
c2CC1OC(=O)c1cc(O)c(O)c(O)c1
Class:flavan
Source:black tea constituent

Found: 100 active | as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [100]
Species: 4932
Condition: APC9
Replicates: 2
Raw OD Value: r im 0.6345±0.00523259
Normalized OD Score: sc h 0.8847±0.00912429
Z-Score: -6.2611±0.401286
p-Value: 0.0000000011635
Z-Factor: -5.20419
Fitness Defect: 20.5718
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|H10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.40 Celcius
Date:2007-11-22 YYYY-MM-DD
Plate CH Control (+):0.0412±0.00025
Plate DMSO Control (-):0.69275±0.12390
Plate Z-Factor:0.4147
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DBLink | Rows returned: 4
442543 [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-ph
enyl]-3,4,5-trihydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
467315 [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]p
henyl]phenyl]chroman-3-yl] 3,4,5-trihydroxybenzoate
5152597 [2-[2-[6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-phenyl]-3,4,5-trih
ydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
5152866 [5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxychroman-2-yl)phenyl]phenyl]chr
oman-3-yl] 3,4,5-trihydroxybenzoate

internal high similarity DBLink | Rows returned: 1
SPE00201507 1.0000

active | Cluster 8942 | Additional Members: 11 | Rows returned: 72 Next >> 
SPE00241155 0.443181818181818
SPE00210242 0.443181818181818
SPE00201515 0.402439024390244
SPE00201507 0.287878787878788
SPE00201513 0.242424242424242
SPE00210238 0.230769230769231

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