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Compound InformationSONAR Target prediction
Name:

EPIGALLOCATECHIN-3-MONOGALLATE

Unique Identifier:SPE00210239
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:440.229 g/mol
X log p:15.067  (online calculus)
Lipinksi Failures2
TPSA35.53
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:11
Rotatable Bond Count:4
Canonical Smiles:Oc1cc(O)c2CC(OC(=O)c3cc(O)c(O)c(O)c3)C(Oc2c1)c1cc(O)c(O)c(O)c1
Class:flavan
Source:tea pigment

Found: 124 active | as graph: single | with analogs [1] << Back 101 102 103 104 105 106 107 108 109 110  Next >> [124]
Species: 4932
Condition: SWC5
Replicates: 2
Raw OD Value: r im 0.4424±0.0171827
Normalized OD Score: sc h 0.6884±0.00681215
Z-Score: -14.0974±0.867701
p-Value: 9.73902e-42
Z-Factor: 0.518546
Fitness Defect: 94.4324
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:13|G8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.80 Celcius
Date:2008-06-19 YYYY-MM-DD
Plate CH Control (+):0.03945±0.00056
Plate DMSO Control (-):0.630675±0.02666
Plate Z-Factor:0.8539
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DBLink | Rows returned: 122 Next >> 
1287 [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
65056 [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
65064 [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
107905 [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
156196 [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4-dihydroxybenzoate
199472 [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

internal high similarity DBLink | Rows returned: 4
SPE00211477 0.9253
SPE00201513 0.9415
NRB 00335 1.0000
SPE00210238 1.0000

nonactive | Cluster 8942 | Additional Members: 11 | Rows returned: 82 Next >> 
SPE00211477 0.539473684210526
SPE00241155 0.443181818181818
SPE00210242 0.443181818181818
SPE00201515 0.402439024390244
SPE00201506 0.364864864864865
SPE00201507 0.287878787878788

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