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Compound InformationSONAR Target prediction
Name:

ERYTHROMYCIN ETHYLSUCCINATE

Unique Identifier:SPE01500279
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:786.457 g/mol
X log p:-2.199  (online calculus)
Lipinksi Failures2
TPSA145.36
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:17
Rotatable Bond Count:14
Canonical Smiles:CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC1C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(=O)O
C(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC1(C)O)N(C)C
Source:semisynthetic
Therapeutics:antibacterial

Found: 205 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: IRE1
Replicates: 2
Raw OD Value: r im 0.8515±0.0143543
Normalized OD Score: sc h 1.0012±0.0162407
Z-Score: -2.0325±0.936
p-Value: 0.0887742
Z-Factor: -6.92975
Fitness Defect: 2.4217
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:2|H6
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.09949999999999999±0.00398
Plate DMSO Control (-):0.9672499999999999±0.03313
Plate Z-Factor:0.8148
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DBLink | Rows returned: 6
3256 ethyl
[4-dimethylamino-2-[[14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-3,5,7
,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] butanedioate
14750 ethyl
[(2R,3S,4R,6S)-4-dimethylamino-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2
S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacycl
otetradec-6-yl]oxy]-6-methyl-oxan-3-yl] butanedioate
38844 ethyl
[4-dimethylamino-2-[[(3R,4S,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy
-4,6-dimethyl-oxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-6-yl]oxy]-6-methyl-ox
an-3-yl] butanedioate
443953 ethyl
[(2S,3R,4S,6R)-4-dimethylamino-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2
S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacycl
otetradec-6-yl]oxy]-6-methyl-oxan-3-yl] butanedioate
456507 ethyl
[4-dimethylamino-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-meth
oxy-4,6-dimethyl-oxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-6-yl]oxy]-6-methyl
-oxan-3-yl] butanedioate
16049797 [(2S,3R,4S,6R)-4-dimethylamino-2-[[(3R,4S,5R,6R,7S,9R,11R,12S,13R,14R)-14-ethyl-7,12-dihydroxy-4-[(2R,4R
,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotet
radec-6-yl]oxy]-6-methyl-oxan-3-yl] ethyl butanedioate

internal high similarity DBLink | Rows returned: 1
SPE01502203 0.9130

nonactive | Cluster 14145 | Additional Members: 11 | Rows returned: 101 2 Next >> 
SPE01504144 0.320754716981132
Prest923 0.320754716981132
SPE01503276 0.264705882352941
Prest1046 0.264705882352941
SPE01503679 0.206521739130435
SPE01501176 0.195652173913043

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