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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 491 492 493 494 495 496 497 498 499 500  Next >> [509]
Species: 4932
Condition: TEP1
Replicates: 2
Raw OD Value: r im 0.6820±0.0141421
Normalized OD Score: sc h 1.0409±0.0125115
Z-Score: 1.0831±0.267446
p-Value: 0.28731
Z-Factor: -2.13388
Fitness Defect: 1.2472
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:4|E3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.40 Celcius
Date:2005-12-23 YYYY-MM-DD
Plate CH Control (+):0.038975±0.00370
Plate DMSO Control (-):0.6473±0.01825
Plate Z-Factor:0.9157
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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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