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Compound InformationSONAR Target prediction
Name:

XANTHOXYLIN

Unique Identifier:SPE00200441
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:184.105 g/mol
X log p:5.11  (online calculus)
Lipinksi Failures1
TPSA35.53
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:3
Canonical Smiles:COc1cc(O)c(C(C)=O)c(OC)c1
Class:aromatic
Source:Xanthoxylium spp, Artemisia brevifolia

Found: 4 active | as graph: single | with analogs << Back 1 2 3 4
Species: 4932
Condition: REF2
Replicates: 2
Raw OD Value: r im 0.4376±0.00572756
Normalized OD Score: sc h 1.1597±0.0438744
Z-Score: 4.5806±1.21607
p-Value: 0.0000993588
Z-Factor: -0.450614
Fitness Defect: 9.2168
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:16|C7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.50 Celcius
Date:2008-08-27 YYYY-MM-DD
Plate CH Control (+):0.04202499999999999±0.00088
Plate DMSO Control (-):0.3584±0.01168
Plate Z-Factor:0.8960
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DBLink | Rows returned: 3
66654 1-(2-hydroxy-4,6-dimethoxy-phenyl)ethanone
70016 1-(2,4-dimethoxyphenyl)ethanone
123089 1-(2,4,6-trimethoxyphenyl)ethanone

internal high similarity DBLink | Rows returned: 1
SPE01400156 0.9434

active | Cluster 9714 | Additional Members: 6 | Rows returned: 4
SPE01505153 0.551724137931034
SPE00201610 0.527272727272727
SPE00201727 0.487179487179487
SPE00201081 0.458333333333333

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