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Compound InformationSONAR Target prediction
Name:

LANATOSIDE C

Unique Identifier:SPE01501205
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:908.512 g/mol
X log p:0.014000000000001  (online calculus)
Lipinksi Failures2
TPSA126.44
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:20
Rotatable Bond Count:12
Canonical Smiles:CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C
)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2COC(=O)C=2)C1
Source:cardiotonc Digitalis lanata
Reference:Helv Chim Acta 35: 1318 (1952)
Therapeutics:cardiotonic

Found: 205 nonactive as graph: single | with analogs [1] << Back 201 202 203 204 205
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.5328±0.0266579
Normalized OD Score: sc h 1.0176±0.0227021
Z-Score: 0.3550±0.1802
p-Value: 0.724716
Z-Factor: -3.22532
Fitness Defect: 0.322
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:21|E4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.00 Celcius
Date:2008-06-05 YYYY-MM-DD
Plate CH Control (+):0.04055±0.00021
Plate DMSO Control (-):0.5157000000000002±0.02128
Plate Z-Factor:0.8318
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DBLink | Rows returned: 301 2 3 4 5 Next >> 
3879 [6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetr
adecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2-methyl-oxan-3-
yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-4-yl] acetate
33119 [(3R,6S)-5-hydroxy-6-[[(3S,5R,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,
4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-oxan-3-yl
] acetate
37038 [(3R,6R)-3,4,5-triacetyloxy-6-[[(3S,5R,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-y
l)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl
acetate
54361 [(3R,6R)-3,4,5-triacetyloxy-6-[[(3S,5R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-
furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]m
ethyl acetate
73383 [(3R,4S,6S)-6-[(2R,3R,4S,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-h
ydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta
[a]phenanthren-3-yl]oxy]-2-methyl-oxan-3-yl]oxy-2-methyl-oxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5R,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-4-yl] acetate
158041 n/a

internal high similarity DBLink | Rows returned: 71 2 Next >> 
SPE00100568 0.9043
LOPAC 01110 0.9135
SPE00100588 0.9135
SPE01500676 0.9135
SPE01501136 0.9231
SPE01500246 0.9327

active | Cluster 15011 | Additional Members: 2 | Rows returned: 0
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