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Compound InformationSONAR 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 Failures1
TPSA286.99
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

Found: 509 nonactive | as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [509]
Species: 4932
Condition: SPE01500767
Replicates: 2
Raw OD Value: r im 0.7722±0.00975807
Normalized OD Score: sc h 1.0091±0.0127434
Z-Score: 0.4428±0.620003
p-Value: 0.68735
Z-Factor: -5.90794
Fitness Defect: 0.3749
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 (+):0.04235±0.00425
Plate DMSO Control (-):0.7704±0.00961
Plate Z-Factor:0.9556
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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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