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Compound InformationSONAR Target prediction
Name:

Troleandomycin

Unique Identifier:Prest594
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C41H67NO15
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

Found: 3 nonactive as graph: single | with analogs << Back 1 2 3
Species: 9606
Condition: TMPPre003
Replicates: 2
Raw OD Value: r im 17204.0000±0
Normalized OD Score: sc h 0.9586±0
Z-Score: -1.1522±0
p-Value: 0.24923
Z-Factor: -2.93911
Fitness Defect: 1.3894
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:1|D7
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.50 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):18471.5±2737.44289
Plate DMSO Control (-):18271±1230.24317
Plate Z-Factor:-192.4333
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DBLink | Rows returned: 9<< Back 1 2
6604456 [(2R,3S,4R,6S)-6-[[(3S,5R,6S,7S,8S,9R,12S,13R,14R,15R)-14-acetyloxy-6-[(2S,3S,4R,6S)-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
6708521 [(2S,3S,4S,6S)-6-[[(3S,5S,6S,7R,8S,9R,12R,13S,14S,15R)-14-acetyloxy-6-[(3R,4S,6R)-3-acetyloxy-4-dimethyl
amino-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
6713914 [6-[[(5R,6R,7R,8R,9R,12S,13R,15S)-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

internal high similarity DBLink | Rows returned: 0

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