| Compound Information | SONAR Target prediction | | Name: | 3,4-DIMETHOXYDALBERGIONE | | Unique Identifier: | SPE00240828 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 268.18 g/mol | | X log p: | 14.879 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 52.6 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 4 | | Rotatable Bond Count: | 5 | | Canonical Smiles: | COc1c(=O)cc(C(C=C)c2ccccc2)c(=O)c1OC | | Class: | quinone | | Source: | Dalbergia spp, Machaerium spp | | Reference: | Tetrahedron 21: 2697 (9165) | | Therapeutics: | induces dermatitis |
| Species: |
4932 |
| Condition: |
CKA2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6909±0.0339411 |
| Normalized OD Score: sc h |
0.8292±0.0608831 |
| Z-Score: |
-6.1901±2.46952 |
| p-Value: |
0.0000044184 |
| Z-Factor: |
-0.392673 |
| Fitness Defect: |
12.3297 |
| Bioactivity Statement: |
Outlier |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 4|H4 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.00 Celcius | | Date: | 2006-04-03 YYYY-MM-DD | | Plate CH Control (+): | 0.046424999999999994±0.02535 | | Plate DMSO Control (-): | 0.8340500000000001±0.01571 | | Plate Z-Factor: | 0.7490 |
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| DBLink | Rows returned: 1 | |
| 115019 |
2,3-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 9726 | Additional Members: 2 | Rows returned: 1 | |
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