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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 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: BCK1
Replicates: 2
Raw OD Value: r im 0.8880±0.0243952
Normalized OD Score: sc h 0.9919±0.0023914
Z-Score: 0.0190±0.047069
p-Value: 0.973454
Z-Factor: -489.329
Fitness Defect: 0.0269
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:1|A5
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.10149999999999999±0.00652
Plate DMSO Control (-):0.9764999999999998±0.01278
Plate Z-Factor:0.9338
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DBLink | Rows returned: 30<< Back 1 2 3 4 5 Next >> 
3339794 [6-acetyloxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-triacetyloxy-6-methyl-oxan-2-yl)oxy-
1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
3339876 [5-acetyloxy-2-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dod
ecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-oxan-3-yl] acetate
3343332 [5-acetyloxy-4-methoxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[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]ox
y]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
3752682 [6-[4-hydroxy-6-[[4-hydroxy-6-[[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]-2-methyl-oxan-3-yl]methyl]-2-methyl-oxan-3-
yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-4-yl] acetate
4057026 [4,5-diacetyloxy-2-[[3,4,5-triacetyloxy-6-[[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]oxan-2-yl]methoxy]-6-[(3,4,5-tri
acetyloxy-6-methyl-oxan-2-yl)oxymethyl]oxan-3-yl] acetate
4147610 [5-acetyloxy-2-[[11-acetyloxy-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-6-methyl-oxan-3-yl] acetate

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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