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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 41 42 43 44 45 46 47 48 49 50  Next >> [205]
Species: 4932
Condition: MSO1
Replicates: 2
Raw OD Value: r im 0.7020±0.00516188
Normalized OD Score: sc h 0.9547±0.00077285
Z-Score: -2.2303±0.121021
p-Value: 0.026272
Z-Factor: -0.0235251
Fitness Defect: 3.6393
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:8|H6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.20 Celcius
Date:2008-02-27 YYYY-MM-DD
Plate CH Control (+):0.0406±0.00070
Plate DMSO Control (-):0.7026749999999999±0.01001
Plate Z-Factor:0.9514
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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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