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Compound InformationSONAR Target prediction
Name:

RETUSIN DIMETHYL ETHER

Unique Identifier:SPE00201312
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C18H16O5
Molecular Weight:296.19 g/mol
X log p:15.796  (online calculus)
Lipinksi Failures1
TPSA53.99
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:4
Canonical Smiles:COc1ccc(cc1)C1=COc2c(OC)c(OC)ccc2C1=O
Reference:Tet Lett 1972: 2149; Phytochemistry 13: 1943 (1974)

Found: 2 active | as graph: single | with analogs 1 2 Next >> 
Species: 4932
Condition: FUR4
Replicates: 2
Raw OD Value: r im 0.3350±0.0593263
Normalized OD Score: sc h 0.7275±0.0913287
Z-Score: -6.9948±1.12926
p-Value: 0.000000000289074
Z-Factor: -1.35386
Fitness Defect: 21.9643
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:5|B6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.20 Celcius
Date:2006-03-22 YYYY-MM-DD
Plate CH Control (+):0.0418±0.00319
Plate DMSO Control (-):0.49124999999999996±0.08839
Plate Z-Factor:0.5609
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DBLink | Rows returned: 1
6708732 7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

internal high similarity DBLink | Rows returned: 4
SPE00240645 0.9481
SPE00201341 0.9643
SPE00200139 0.9783
SPE00201185 0.9926

nonactive | Cluster 5360 | Additional Members: 5 | Rows returned: 4
SPE00200139 0.440677966101695
SPE00201341 0.388888888888889
SPE00201185 0.307692307692308
SPE00240645 0.288461538461538

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