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Compound InformationSONAR Target prediction
Name:

EPIGALLOCATECHIN 3,5-DIGALLATE

Unique Identifier:SPE00201513
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:589.309 g/mol
X log p:20.001  (online calculus)
Lipinksi Failures2
TPSA61.83
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:15
Rotatable Bond Count:7
Canonical Smiles:Oc1cc2OC(C(Cc2c(OC(=O)c2cc(O)c(O)c(O)c2)c1)OC(=O)c1cc(O)c(O)c(O)c1)c1c
c(O)c(O)c(O)c1
Class:flavan
Source:tea pigment

Found: 95 active | as graph: single | with analogs [1] << Back 81 82 83 84 85 86 87 88 89 90  Next >> [95]
Species: 4932
Condition: BY4741
Replicates: 2
Raw OD Value: r im 0.7363±0.00650538
Normalized OD Score: sc h 0.0757±0.00319534
Z-Score: -37.6990±2.51604
p-Value: 0
Z-Factor: 0.919541
Fitness Defect: INF
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:14|C10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.40 Celcius
Date:2008-08-15 YYYY-MM-DD
Plate CH Control (+):0.043399999999999994±0.00107
Plate DMSO Control (-):0.7077249999999999±0.01038
Plate Z-Factor:0.9549
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DBLink | Rows returned: 3
467299 [(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl]
3,4,5-trihydroxybenzoate
3349592 [7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl]
3,4,5-trihydroxybenzoate
4320064 [2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

internal high similarity DBLink | Rows returned: 4
SPE00211477 0.9061
NRB 00335 0.9415
SPE00210238 0.9415
SPE00210239 0.9415

active | Cluster 8942 | Additional Members: 11 | Rows returned: 72 Next >> 
SPE00241155 0.443181818181818
SPE00210242 0.443181818181818
SPE00201515 0.402439024390244
SPE00201506 0.364864864864865
SPE00201507 0.287878787878788
SPE00210238 0.230769230769231

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