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Compound InformationSONAR Target prediction
Name:

CONVALLATOXIN

Unique Identifier:SPE01503994
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:508.304 g/mol
X log p:1.723  (online calculus)
Lipinksi Failures0
TPSA61.83
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:10
Rotatable Bond Count:4
Canonical Smiles:CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2COC(=O)C=2)C(O)C(O)C
1O
Class:sterol glycoside
Source:Convallaria majalis
Reference:Phytochemistry 13: 1805 (1974)
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: APC9
Replicates: 2
Raw OD Value: r im 0.6951±0.00353553
Normalized OD Score: sc h 0.9966±0.000858167
Z-Score: -0.1825±0.0493726
p-Value: 0.855272
Z-Factor: -56.388
Fitness Defect: 0.1563
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:6|A5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.90 Celcius
Date:2007-11-22 YYYY-MM-DD
Plate CH Control (+):0.042225±0.00072
Plate DMSO Control (-):0.688175±0.02109
Plate Z-Factor:0.8974
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DBLink | Rows returned: 161 2 3 Next >> 
2862 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-2,3,4,6,7,8
,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
10502 (3S,5S,8R,9S,10S,13R,14S)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(3R,4R,5S,6S)-3,4,5-trihy
droxy-6-methyl-oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-ca
rbaldehyde
12538 5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-2,3,4,6
,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
20341 (3S,5S,10S,13R,14S,17S)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,5R)-3,4,5-trihydroxy-6-
methyl-oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehy
de
22346 (3S,5S,10S,13R,14S,17S)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5R)-3,4,5-trihydroxy-6-
(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-ca
rbaldehyde
27411 (3S,5S,10S,13R,14S,17S)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,5R)-3,4,5-trihydroxyoxa
n-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

internal high similarity DBLink | Rows returned: 6
SPE00100588 0.9038
SPE01501136 0.9135
LOPAC 01110 0.9223
SPE01500676 0.9223
SPE01501113 0.9712
SPE00100698 0.9808

active | Cluster 12609 | Additional Members: 16 | Rows returned: 4
SPE01500246 0.472222222222222
SPE00100568 0.432432432432432
SPE00100291 0.344444444444444
SPE00100588 0.239130434782609

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