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Compound InformationSONAR Target prediction
Name:

EPICATECHIN MONOGALLATE

Unique Identifier:SPE00210238
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:424.229 g/mol
X log p:16.656  (online calculus)
Lipinksi Failures1
TPSA35.53
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:10
Rotatable Bond Count:4
Canonical Smiles:Oc1cc(O)c2CC(OC(=O)c3cc(O)c(O)c(O)c3)C(Oc2c1)c1ccc(O)c(O)c1
Class:flavan
Source:tea pigment

Found: 561 nonactive | as graph: single | with analogs [1] << Back 471 472 473 474 475 476 477 478 479 480  Next >> [561]
Species: 4932
Condition: ATP4
Replicates: 2
Raw OD Value: r im 0.5912±0.00445477
Normalized OD Score: sc h 0.9861±0.00242419
Z-Score: -0.5252±0.127993
p-Value: 0.60095
Z-Factor: -17.2379
Fitness Defect: 0.5092
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:12|D2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.70 Celcius
Date:2008-03-06 YYYY-MM-DD
Plate CH Control (+):0.039825±0.00048
Plate DMSO Control (-):0.6030249999999999±0.02906
Plate Z-Factor:0.8589
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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
SPE00210239 1.0000

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
SPE00201513 0.242424242424242

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