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Compound InformationSONAR Target prediction
Name:

beta-TOXICAROL

Unique Identifier:SPE00203010
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C23H22O7
Molecular Weight:388.242 g/mol
X log p:11.447  (online calculus)
Lipinksi Failures1
TPSA63.22
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:7
Rotatable Bond Count:2
Canonical Smiles:COc1cc2OCC3Oc4cc5OC(C)(C)C=Cc5c(O)c4C(=O)C3c2cc1OC
Source:ex Derris species & isomeration of alpha-toxicarol
Reference:J Chem Soc 1938: 513,734; 1939: 812

Found: 99 nonactive | as graph: single | with analogs [1] << Back 91 92 93 94 95 96 97 98 99
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.6317±0.0132229
Normalized OD Score: sc h 1.0013±0.000639865
Z-Score: 0.0433±0.0236172
p-Value: 0.96543
Z-Factor: -7.01104
Fitness Defect: 0.0352
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:4|B3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.90 Celcius
Date:2006-02-22 YYYY-MM-DD
Plate CH Control (+):0.041425000000000003±0.00104
Plate DMSO Control (-):0.6384000000000001±0.03634
Plate Z-Factor:0.9350
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DBLink | Rows returned: 2
120627
3952178

internal high similarity DBLink | Rows returned: 2
SPE00201138 0.9752
SPE00211224 0.9851

active | Cluster 3220 | Additional Members: 18 | Rows returned: 91 2 Next >> 
SPE00201477 0.513513513513513
SPE00211224 0.482352941176471
SPE00201138 0.4375
SPE00200851 0.425
LAT001C04 0.315068493150685
SPE00201449 0.315068493150685

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