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Compound InformationSONAR Target prediction
Name:

PIMPINELLIN

Unique Identifier:SPE00300013
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:236.136 g/mol
X log p:9.524  (online calculus)
Lipinksi Failures1
TPSA53.99
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:2
Canonical Smiles:COc1c(OC)c2C=CC(=O)Oc2c2ccoc12
Class:coumarin
Source:Heracleum maximum root; mp 118-119 C
Reference:Monatsh 59: 161 (1932); J Org Chem 35: 2294 (1970)
Therapeutics:GABA receptor antagonist, phototoxin

Found: 17 active | as graph: single | with analogs << Back 11 12 13 14 15 16 17
Species: 4932
Condition: REF2
Replicates: 2
Raw OD Value: r im 0.4684±0.00127279
Normalized OD Score: sc h 1.1446±0.039864
Z-Score: 4.1479±1.10482
p-Value: 0.00038076
Z-Factor: -0.358877
Fitness Defect: 7.8733
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:24|B5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.50 Celcius
Date:2008-08-27 YYYY-MM-DD
Plate CH Control (+):0.042525±0.00054
Plate DMSO Control (-):0.37665000000000004±0.01059
Plate Z-Factor:0.9259
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DBLink | Rows returned: 1
4825

internal high similarity DBLink | Rows returned: 2
SPE00300005 0.9179
SPE00300012 0.9640

active | Cluster 15649 | Additional Members: 2 | Rows returned: 1
SPE00300032 0

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