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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 161 162 163 164 165 166 167 168 169 170  Next >> [192]
Species: 4932
Condition: SRL3
Replicates: 2
Raw OD Value: r im 0.7194±0.00120208
Normalized OD Score: sc h 1.0165±0.00817255
Z-Score: 0.9466±0.471343
p-Value: 0.370108
Z-Factor: -3.79337
Fitness Defect: 0.994
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:10|D6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.10 Celcius
Date:2008-09-17 YYYY-MM-DD
Plate CH Control (+):0.041525000000000006±0.00046
Plate DMSO Control (-):0.6934750000000001±0.01627
Plate Z-Factor:0.9271
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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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