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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 171 172 173 174 175 176 177 178 179 180  Next >> [192]
Species: 4932
Condition: WHI5
Replicates: 2
Raw OD Value: r im 0.6838±0.0348604
Normalized OD Score: sc h 0.9549±0.0420154
Z-Score: -1.5104±1.4659
p-Value: 0.32325
Z-Factor: -3.23387
Fitness Defect: 1.1293
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:10|D6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.60 Celcius
Date:2008-09-16 YYYY-MM-DD
Plate CH Control (+):0.042249999999999996±0.01254
Plate DMSO Control (-):0.705625±0.01408
Plate Z-Factor:0.8176
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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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