| Compound Information | SONAR Target prediction | | Name: | BISABOLOL ACETATE | | Unique Identifier: | SPE00307058 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 236.181 g/mol | | X log p: | 4.408 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 26.3 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 2 | | Rotatable Bond Count: | 6 | | Canonical Smiles: | CC(=O)OC(C)(CCC=C(C)C)C1CCC(C)=CC1 | | Class: | sesquiterpene | | Source: | derivative |
| Species: |
4932 |
| Condition: |
SRL3 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7045±0.00120208 |
| Normalized OD Score: sc h |
0.9824±0.00498532 |
| Z-Score: |
-0.9986±0.293282 |
| p-Value: |
0.328314 |
| Z-Factor: |
-3.8673 |
| Fitness Defect: |
1.1138 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 11|F3 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 26.20 Celcius | | Date: | 2008-09-17 YYYY-MM-DD | | Plate CH Control (+): | 0.0418±0.00057 | | Plate DMSO Control (-): | 0.70165±0.01435 | | Plate Z-Factor: | 0.9428 |
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ps
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| 11944614 |
[(4aR,6aR,6bR,8aR,10S,12aS,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,1
1,12,13,14,14b-tetradecahydropicen-4a-yl]methyl acetate |
| 11944615 |
[(4aR,6aS,6bR,8aR,10S,12aS,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,1
1,12,13,14,14b-tetradecahydropicen-4a-yl]methyl acetate |
| 11944616 |
[(4aR,6aS,6bR,8aR,10S,12aS,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,1
1,12,13,14,14b-tetradecahydropicen-4a-yl]methyl acetate |
| 11989947 |
[(1S,4R,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate |
| internal high similarity DBLink | Rows returned: 2 | |
| active | Cluster 11864 | Additional Members: 1 | Rows returned: 0 | |
|
