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Compound InformationSONAR Target prediction
Name:

DIMETHYLCAFFEIC ACID

Unique Identifier:SPE00210567
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:196.115 g/mol
X log p:10.369  (online calculus)
Lipinksi Failures1
TPSA35.53
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:4
Canonical Smiles:COc1ccc(C=CC(O)=O)cc1OC
Class:aromatic
Source:Piper methysticum, Veronica virginica
Reference:Pharmazie 11: 433 (1956)

Found: 594 nonactive | as graph: single | with analogs [1] << Back 591 592 593 594
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.5059±0.0138593
Normalized OD Score: sc h 0.9949±0.00528312
Z-Score: -0.1485±0.149031
p-Value: 0.882612
Z-Factor: -10.0032
Fitness Defect: 0.1249
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:13|H7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.60 Celcius
Date:2008-06-05 YYYY-MM-DD
Plate CH Control (+):0.0407±0.00049
Plate DMSO Control (-):0.512175±0.01640
Plate Z-Factor:0.8807
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DBLink | Rows returned: 5
16848 3-(3,4-dimethoxyphenyl)prop-2-enoic acid
717531 (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
1585026 (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
5140696 3-(3,4-dimethoxyphenyl)prop-2-enoate
5547436 (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

internal high similarity DBLink | Rows returned: 2
SPE01501017 0.9508
SPE00290032 0.9531

active | Cluster 16752 | Additional Members: 9 | Rows returned: 0

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