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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: 203 nonactive | as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [203]
Species: 4932
Condition: APC9
Replicates: 2
Raw OD Value: r im 0.7021±0.0147078
Normalized OD Score: sc h 1.0133±0.0257004
Z-Score: 0.7133±1.38545
p-Value: 0.440224
Z-Factor: -13.3601
Fitness Defect: 0.8205
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:4|F3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.60 Celcius
Date:2007-11-22 YYYY-MM-DD
Plate CH Control (+):0.042025±0.00108
Plate DMSO Control (-):0.679925±0.04700
Plate Z-Factor:0.6990
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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

active | Cluster 17389 | Additional Members: 4 | Rows returned: 1
SPE00100303 0

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