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Compound InformationSONAR Target prediction
Name:

7-OXOCHOLESTEROL

Unique Identifier:SPE01500854
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:356.288 g/mol
X log p:2.056  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:5
Canonical Smiles:CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O
Class:sterol
Source:Cliona copiosa
Reference:Annalen 543, 240 (1940); JACS 71:2226 (1949); J Chem Soc 1956:1740; 1968:981; Lipids
3:551 (1968); J Nat Prod 55:1588 (1992)

Found: 205 nonactive as graph: single | with analogs [1] << Back 191 192 193 194 195 196 197 198 199 200  Next >> [205]
Species: 4932
Condition: IRE1
Replicates: 2
Raw OD Value: r im 0.8135±0.00219203
Normalized OD Score: sc h 1.0137±0.00949435
Z-Score: 1.0796±0.543832
p-Value: 0.315088
Z-Factor: -3.01024
Fitness Defect: 1.1549
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:24|F11
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.10000000000000002±0.01065
Plate DMSO Control (-):0.937±0.02171
Plate Z-Factor:0.8948
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DBLink | Rows returned: 23<< Back 1 2 3 4 Next >> 
3562634 3-hydroxy-17-(5-hydroxypentan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a
]phenanthren-7-one
4100117 3-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta
[a]phenanthren-7-one
5284267 (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9
,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
5284280 (7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,1
5,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
6324992 n/a
6710672 (3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecah
ydrocyclopenta[a]phenanthren-7-one

internal high similarity DBLink | Rows returned: 0

active | Cluster 17506 | Additional Members: 20 | Rows returned: 4
SPE00270090 0.529411764705882
SPE00270083 0.402597402597403
SPE01500849 0.354430379746835
SPE00270043 0.315068493150685

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