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Compound InformationSONAR Target prediction
Name:

2-,2--BISEPIGALLOCATECHIN DIGALLATE

Unique Identifier:SPE00201507
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:880.458 g/mol
X log p:26.014  (online calculus)
Lipinksi Failures2
TPSA71.06
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:22
Rotatable Bond Count:9
Canonical Smiles:Oc1cc(O)c2CC(OC(=O)c3cc(O)c(O)c(O)c3)C(Oc2c1)c1cc(O)c(O)c(O)c1c1c(O)c(
O)c(O)cc1C1Oc2cc(O)cc(O)c2CC1OC(=O)c1cc(O)c(O)c(O)c1
Source:tea pigment

Found: 182 nonactive | as graph: single | with analogs [1] << Back 181 182 Next >> [182]
Species: 4932
Condition: WHI5
Replicates: 2
Raw OD Value: r im 0.6829±0.0115966
Normalized OD Score: sc h 0.9763±0.0138121
Z-Score: -0.7278±0.440742
p-Value: 0.487964
Z-Factor: -4.54357
Fitness Defect: 0.7175
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:25|C2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.20 Celcius
Date:2008-09-16 YYYY-MM-DD
Plate CH Control (+):0.04215±0.00076
Plate DMSO Control (-):0.706325±0.01544
Plate Z-Factor:0.9245
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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
SPE00201506 1.0000

active | Cluster 8942 | Additional Members: 11 | Rows returned: 72 Next >> 
SPE00241155 0.443181818181818
SPE00210242 0.443181818181818
SPE00201515 0.402439024390244
SPE00201506 0.364864864864865
SPE00201513 0.242424242424242
SPE00210238 0.230769230769231

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