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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: 112 nonactive | as graph: single | with analogs [1] << Back 101 102 103 104 105 106 107 108 109 110  Next >> [112]
Species: 4932
Condition: TRK1
Replicates: 2
Raw OD Value: r im 0.5239±0.0199404
Normalized OD Score: sc h 1.0636±0.0134623
Z-Score: 1.9580±0.429001
p-Value: 0.06087
Z-Factor: -0.52574
Fitness Defect: 2.799
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:14|C3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.60 Celcius
Date:2008-03-14 YYYY-MM-DD
Plate CH Control (+):0.040125±0.00076
Plate DMSO Control (-):0.476975±0.00898
Plate Z-Factor:0.9384
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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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