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Compound InformationSONAR Target prediction
Name:

DIHYDROXY (3alpha,12alpha)PREGNAN-20-ONE

Unique Identifier:SPE00100652
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:300.223 g/mol
X log p:-0.683  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:1
Canonical Smiles:CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C
Class:sterol
Source:semisynthetic

Found: 2 active | as graph: single | with analogs 2 Next >> 
Species: 4932
Condition: SMI1
Replicates: 2
Raw OD Value: r im 0.6945±0.0697914
Normalized OD Score: sc h 1.2126±0.0139127
Z-Score: 4.4949±0.674059
p-Value: 0.0000296408
Z-Factor: 0.273931
Fitness Defect: 10.4264
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:4|F3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.10 Celcius
Date:2005-12-20 YYYY-MM-DD
Plate CH Control (+):0.039125±0.00116
Plate DMSO Control (-):0.66885±0.02433
Plate Z-Factor:0.8784
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DBLink | Rows returned: 130[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [22]
101849 (3R,5R,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahy
drocyclopenta[a]phenanthren-17-one
102008 (3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,
12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
121914 (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,
14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
132483 (8S,9S,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclope
nta[a]phenanthren-11-one
222796 (5R,8S,9S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopen
ta[a]phenanthrene-3,11-dione
227057 7-ethyl-7-hydroxy-4a,6a-dimethyl-3,4,4b,6,8,9,10,10a,10b,11,12,12a-dodecahydro-1H-chrysene-2,5-dione

internal high similarity DBLink | Rows returned: 3
JFD 02336 1.0000
SPE00270083 1.0000
SPE00300110 1.0000

nonactive | Cluster 17389 | Additional Members: 4 | Rows returned: 3
LOPAC 01126 0.25
LOPAC 01166 0
SPE00100303 0

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