| Compound Information | SONAR Target prediction |
| Name: | ISOBERGAPTENE |
| Unique Identifier: | SPE00300032 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 208.126 g/mol |
| X log p: | 11.189 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 44.76 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 4 |
| Rotatable Bond Count: | 1 |
| Canonical Smiles: | COc1cc2occc2c2OC(=O)C=Cc12 |
| Class: | coumarin |
| Source: | Heracleum and other Umbelliferaceae; mp 223-224 C |
| Reference: | Ber 70: 1253 (1937) |
| Found: 15 active | as graph: single | with analogs | << Back 1 2 3 4 5 6 7 8 9 10 Next >> |
| Species: | 4932 |
| Condition: | ARX1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.5779±0.0181019 |
| Normalized OD Score: sc h | 0.8970±0.0107267 |
| Z-Score: | -5.0590±0.0988531 |
| p-Value: | 0.000000448938 |
| Z-Factor: | -0.83172 |
| Fitness Defect: | 14.6164 |
| Bioactivity Statement: | Active |
| ps |
| DBLink | Rows returned: 3 |
| 2355 |
| 68082 |
| 162699 |
| internal high similarity DBLink | Rows returned: 1 |
| SPE00300546 | 1.0000 |
| active | Cluster 15649 | Additional Members: 2 | Rows returned: 1 |
| SPE00300013 | 0.538461538461538 |
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