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Compound InformationSONAR Target prediction
Name:

DIFFRACTAIC ACID

Unique Identifier:SPE01504118
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:352.21 g/mol
X log p:4.4  (online calculus)
Lipinksi Failures0
TPSA61.83
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:7
Rotatable Bond Count:6
Canonical Smiles:COc1cc(C)c(C(=O)Oc2cc(C)c(C(O)=O)c(O)c2C)c(OC)c1C
Class:depside
Source:Usnea spp
Reference:Chem Ber 65: 175, 1668 (1932)

Found: 15 active | as graph: single | with analogs << Back 11 12 13 14 15
Species: 4932
Condition: TRK1
Replicates: 2
Raw OD Value: r im 0.4229±0.010748
Normalized OD Score: sc h 0.8675±0.00251038
Z-Score: -4.0940±0.0952662
p-Value: 0.0000441088
Z-Factor: 0.271967
Fitness Defect: 10.0289
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:22|G6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.80 Celcius
Date:2008-03-14 YYYY-MM-DD
Plate CH Control (+):0.039925±0.00066
Plate DMSO Control (-):0.4719±0.01287
Plate Z-Factor:0.9033
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DBLink | Rows returned: 6
94870 4-(2,4-dimethoxy-3,6-dimethyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoic acid
135219 4-[4-(2,4-dihydroxy-3,5,6-trimethyl-benzoyl)oxy-2-methoxy-3,5,6-trimethyl-benzoyl]oxy-2-methoxy-3,5,6-tr
imethyl-benzoic acid
155686 4-[4-(2,4-dihydroxy-3,6-dimethyl-benzoyl)oxy-2-methoxy-3,5,6-trimethyl-benzoyl]oxy-2-methoxy-3,5,6-trime
thyl-benzoic acid
157810 4-[2-hydroxy-4-(4-hydroxy-2-methoxy-3,5,6-trimethyl-benzoyl)oxy-3,5,6-trimethyl-benzoyl]oxy-2-methoxy-3,
5,6-trimethyl-benzoic acid
371612 (3-methoxy-2,5,6-trimethyl-phenyl) 2,4-dimethoxy-3,5,6-trimethyl-benzoate
1551040 4-(2,4-dimethoxy-3,6-dimethyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoate

internal high similarity DBLink | Rows returned: 0

active | Cluster 2021 | Additional Members: 2 | Rows returned: 1
SPE01505218 0.514705882352941

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