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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 << Back 1 2
Species: 4932
Condition: SMI1
Replicates: 2
Raw OD Value: r im 0.5032±0.00636396
Normalized OD Score: sc h 0.7867±0.0022642
Z-Score: -4.4991±0.429669
p-Value: 0.0000144067
Z-Factor: 0.582262
Fitness Defect: 11.1478
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:5|B6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.30 Celcius
Date:2005-12-20 YYYY-MM-DD
Plate CH Control (+):0.038375±0.00104
Plate DMSO Control (-):0.629925±0.01713
Plate Z-Factor:0.8973
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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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