| Compound Information | SONAR Target prediction | | Name: | HIPTAGIN | | Unique Identifier: | SPE00211152 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C18H24N4O18 | | Molecular Weight: | 560.209 g/mol | | X log p: | 1.046 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 286.99 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 10 | | Rotatable Bond Count: | 21 | | Canonical Smiles: | [O-][N+](=O)CCC(=O)OCC1OC(O)C(OC(=O)CC[N+]([O-])=O)C(OC(=O)CC[N+]([O-]
)=O)C1OC(=O)CC[N+]([O-])=O | | Source: | ex the root bark of Hiptaga madablota | | Reference: | Chem Zentralblatt 1921 I: 91 |
| Species: |
4932 |
| Condition: |
SPE00240740 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.5975±0.0441942 |
| Normalized OD Score: sc h |
1.0164±0.00937369 |
| Z-Score: |
0.7193±0.447453 |
| p-Value: |
0.493702 |
| Z-Factor: |
-5.40832 |
| Fitness Defect: |
0.7058 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SpectrumTMP | | Plate Number and Position: | 1|D10 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 22.60 Celcius | | Date: | 2006-11-29 YYYY-MM-DD | | Plate CH Control (+): | 0.039275000000000004±0.00155 | | Plate DMSO Control (-): | 0.59585±0.02191 | | Plate Z-Factor: | 0.8530 |
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| DBLink | Rows returned: 4 | |
| 182708 |
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-(3-nitropropanoyloxy)-6-(3-nitropropanoyloxymethyl)oxan-4-yl]
3-nitropropanoate |
| 4239801 |
[2-hydroxy-3,5-bis(3-nitropropanoyloxy)-6-(3-nitropropanoyloxymethyl)oxan-4-yl] 3-nitropropanoate |
| 6708766 |
[(2R,3S,4S,5S,6R)-2-hydroxy-3,5-bis(3-nitropropanoyloxy)-6-(3-nitropropanoyloxymethyl)oxan-4-yl]
3-nitropropanoate |
| 6710740 |
[(2R,3R,4S,5R,6R)-2-hydroxy-3,5-bis(3-nitropropanoyloxy)-6-(3-nitropropanoyloxymethyl)oxan-4-yl]
3-nitropropanoate |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 3476 | Additional Members: 1 | Rows returned: 0 | |
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