Compound Information | SONAR Target prediction | Name: | Chlorogenic acid | Unique Identifier: | Prest112 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | C16H18O9 | Molecular Weight: | 336.166 g/mol | X log p: | 8.313 (online calculus) | Lipinksi Failures | 1 | TPSA | 43.37 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 9 | Rotatable Bond Count: | 5 | Canonical Smiles: | OC1CC(O)(CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O)C(O)=O |
Species: |
9606 |
Condition: |
TMPPre001 |
Replicates: |
2 |
Raw OD Value: r im |
1885.0000±0 |
Normalized OD Score: sc h |
0.9223±0 |
Z-Score: |
-1.7511±0 |
p-Value: |
0.0799234 |
Z-Factor: |
-116.277 |
Fitness Defect: |
2.5267 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Prestwick | Plate Number and Position: | 6|C8 | Drug Concentration: | 50.00 nM | OD Absorbance: | 0 nm | Robot Temperature: | 24.00 Celcius | Date: | 2006-10-10 YYYY-MM-DD | Plate CH Control (+): | 1009.5±953.84240 | Plate DMSO Control (-): | 2021±558.06298 | Plate Z-Factor: | -4.4864 |
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9476 |
(1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid |
73081 |
(1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid |
91492 |
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid |
348159 |
3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid |
443706 |
(3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid |
1794427 |
(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid |
internal high similarity DBLink | Rows returned: 0 | |
active | Cluster 6023 | Additional Members: 3 | Rows returned: 0 | |
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