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Compound InformationSONAR Target prediction
Name:

CYMARIN

Unique Identifier:SPE00100698
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:504.316 g/mol
X log p:1.913  (online calculus)
Lipinksi Failures0
TPSA71.06
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:9
Rotatable Bond Count:5
Canonical Smiles:COC1CC(OC(C)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1COC(=O)C=1
Class:sterol glycoside
Source:Apocynum, Adonis & Strophanthus spp.
Reference:Helv Chim Acta 31: 883 (1948)

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 0.7143±0.00339411
Normalized OD Score: sc h 0.9963±0.00181831
Z-Score: -0.2043±0.101862
p-Value: 0.838508
Z-Factor: -25.2235
Fitness Defect: 0.1761
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|F5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.40 Celcius
Date:2007-11-22 YYYY-MM-DD
Plate CH Control (+):0.0412±0.00025
Plate DMSO Control (-):0.69275±0.12390
Plate Z-Factor:0.4147
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DBLink | Rows returned: 101 2 Next >> 
10504 (3S,5S)-5,14-dihydroxy-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-13-methyl-17-(5-oxo-2
H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
222155 (3S,5S,8R,9S,10S,13R,14S,17S)-5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-13-methyl-17-
(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldeh
yde
441853 (3S,5S,8R,9S,10S,13R,14S,17S)-5,14-dihydroxy-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy
-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren
e-10-carbaldehyde
539061 5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,
7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
3048381 potassium
(3S,5S,8R,9S,10S,13R,14S,17S)-5,14-dihydroxy-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy
-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren
e-10-carboxylate
3048382 (3S,5S,8R,9S,10S,13R,14S,17S)-5,14-dihydroxy-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy
-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren
e-10-carboxylic acid

internal high similarity DBLink | Rows returned: 6
LOPAC 01110 0.9038
SPE01500676 0.9038
SPE01501136 0.9135
SPE00100588 0.9223
SPE01501113 0.9712
SPE01503994 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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