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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 1 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: ATP4
Replicates: 2
Raw OD Value: r im 0.5325±0.0161927
Normalized OD Score: sc h 0.9389±0.0022058
Z-Score: -2.2777±0.0704646
p-Value: 0.0229116
Z-Factor: -2.60275
Fitness Defect: 3.7761
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:8|H6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.80 Celcius
Date:2008-03-06 YYYY-MM-DD
Plate CH Control (+):0.039724999999999996±0.00077
Plate DMSO Control (-):0.5574250000000001±0.04063
Plate Z-Factor:0.7491
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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

nonactive | Cluster 14605 | Additional Members: 7 | Rows returned: 3
SPE01504168 0.573770491803279
SPE00100101 0.491228070175439
Prest1125 0

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