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Compound InformationSONAR Target prediction
Name:

TROLEANDOMYCIN

Unique Identifier:SPE01502203
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:746.436 g/mol
X log p:-0.425  (online calculus)
Lipinksi Failures2
TPSA184.19
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:16
Rotatable Bond Count:12
Canonical Smiles:COC1CC(OC(C)C1OC(C)=O)OC1C(C)C(OC2OC(C)CC(C2OC(C)=O)N(C)C)C(C)CC2(CO2)
C(=O)C(C)C(OC(C)=O)C(C)C(C)OC(=O)C1C
Source:semisynthetic; TAO, NSC-108166
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: ARD1
Replicates: 2
Raw OD Value: r im 0.4194±0.0210718
Normalized OD Score: sc h 0.9856±0.0159973
Z-Score: -0.3580±0.448928
p-Value: 0.733526
Z-Factor: -10.3793
Fitness Defect: 0.3099
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:5|B2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.60 Celcius
Date:2008-07-10 YYYY-MM-DD
Plate CH Control (+):0.040675±0.00047
Plate DMSO Control (-):0.413675±0.01661
Plate Z-Factor:0.8561
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DBLink | Rows returned: 91 2 Next >> 
17675 [(2S,3S,4S,6S)-6-[[(3R,5S,6S,7R,8S,9R,12R,13S,14R,15R)-14-acetyloxy-6-[(2S,3R,4S,6R)-3-acetyloxy-4-dimet
hylamino-6-methyl-oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadec-8-yl]
oxy]-4-methoxy-2-methyl-oxan-3-yl] acetate
202225 [(2S,3S,4S,6S)-6-[[(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-14-acetyloxy-6-[(2S,3R,4S,6R)-3-acetyloxy-4-dimet
hylamino-6-methyl-oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadec-8-yl]
oxy]-4-methoxy-2-methyl-oxan-3-yl] acetate
418931 [6-[[14-acetyloxy-6-(3-acetyloxy-4-dimethylamino-6-methyl-oxan-2-yl)oxy-5,7,9,12,13,15-hexamethyl-10,16-
dioxo-1,11-dioxaspiro[2.13]hexadec-8-yl]oxy]-4-methoxy-2-methyl-oxan-3-yl] acetate
5284630 [(2S,3S,4S,6S)-6-[[(3S,5S,6S,7R,8S,9R,12R,13S,14S,15R)-14-acetyloxy-6-[(2S,3R,4S,6R)-3-acetyloxy-4-dimet
hylamino-6-methyl-oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadec-8-yl]
oxy]-4-methoxy-2-methyl-oxan-3-yl] acetate
5289436 [(2S,3S,4S,6S)-6-[[(3R,5R,6S,7R,8S,9R,12R,13S,14R,15R)-14-acetyloxy-6-[(2S,3R,4S,6R)-3-acetyloxy-4-dimet
hylamino-6-methyl-oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadec-8-yl]
oxy]-4-methoxy-2-methyl-oxan-3-yl] acetate
6540754 [(2S,3S,4S)-6-[[(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-14-acetyloxy-6-[(3R,4S,6R)-3-acetyloxy-4-dimethylami
no-6-methyl-oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadec-8-yl]oxy]-4
-methoxy-2-methyl-oxan-3-yl] acetate

internal high similarity DBLink | Rows returned: 1
SPE01500279 0.9130

active | Cluster 2234 | Additional Members: 5 | Rows returned: 0
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