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Compound InformationSONAR Target prediction
Name:

SCOPOLETIN

Unique Identifier:SPE01502242
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:184.105 g/mol
X log p:8.75  (online calculus)
Lipinksi Failures1
TPSA35.53
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:1
Canonical Smiles:COc1cc2C=CC(=O)Oc2cc1O
Class:coumarin
Source:Scopolia spp.
Reference:J Org Chem 26: 1215 (1961)
Therapeutics:NO synthesis (inducible) inhibitor, anticoagulant

Found: 205 nonactive as graph: single | with analogs [1] << Back 171 172 173 174 175 176 177 178 179 180  Next >> [205]
Species: 4932
Condition: SER1
Replicates: 2
Raw OD Value: r im 0.6621±0.0354968
Normalized OD Score: sc h 0.9951±0.00819921
Z-Score: -0.1505±0.254143
p-Value: 0.858972
Z-Factor: -19.6584
Fitness Defect: 0.152
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:10|A8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.90 Celcius
Date:2007-09-17 YYYY-MM-DD
Plate CH Control (+):0.040025±0.00143
Plate DMSO Control (-):0.6537±0.11735
Plate Z-Factor:0.4002
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DBLink | Rows returned: 1
5280460 7-hydroxy-6-methoxy-chromen-2-one

internal high similarity DBLink | Rows returned: 5
LOPAC 00840 0.9063
SPE00100572 0.9118
SPE01500899 0.9462
NRB 03190 0.9588
SPE01504069 0.9688

active | Cluster 14605 | Additional Members: 7 | Rows returned: 2
SPE01504168 0.573770491803279
SPE00100101 0.491228070175439

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