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Compound InformationSONAR Target prediction
Name:

ISOBERGAPTENE

Unique Identifier:SPE00300032
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:208.126 g/mol
X log p:11.189  (online calculus)
Lipinksi Failures1
TPSA44.76
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:1
Canonical Smiles:COc1cc2occc2c2OC(=O)C=Cc12
Class:coumarin
Source:Heracleum and other Umbelliferaceae; mp 223-224 C
Reference:Ber 70: 1253 (1937)

Found: 192 nonactive | as graph: single | with analogs [1] << Back 191 192
Species: 4932
Condition: TOR1
Replicates: 2
Raw OD Value: r im 0.9017±0.00898026
Normalized OD Score: sc h 0.9175±0.0108051
Z-Score: -1.1834±0.237993
p-Value: 0.243252
Z-Factor: -0.130666
Fitness Defect: 1.4137
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:17|A11
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2012-09-18 YYYY-MM-DD
Plate CH Control (+):0.0006000000000000001±0.00306
Plate DMSO Control (-):0.9974000000000001±0.02122
Plate Z-Factor:0.9124
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DBLink | Rows returned: 3
2355
68082
162699

internal high similarity DBLink | Rows returned: 1
SPE00300546 1.0000

active | Cluster 15649 | Additional Members: 2 | Rows returned: 1
SPE00300013 0.538461538461538

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