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Compound InformationSONAR Target prediction
Name:

beta-SITOSTEROL

Unique Identifier:SPE00107022
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:364.31 g/mol
X log p:3.299  (online calculus)
Lipinksi Failures0
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:6
Canonical Smiles:CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
Class:sterol
Source:widespread in plants
Reference:J Am Chem Soc 48: 2987 (1926)
Generic_name:CHOLESTEROL
Chemical_iupac_name:CHOLESTEROL
Drug_type:Experimental
Kegg_compound_id:C00187
Drugbank_id:EXPT00945
Logp:7.445
Cas_registry_number:57-88-5
Drug_category:Nuclear Receptor Ror-Alpha inhibitor
Organisms_affected:-1

Found: 205 nonactive as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: APC9
Replicates: 2
Raw OD Value: r im 0.7002±0.00247487
Normalized OD Score: sc h 0.9758±0.000883413
Z-Score: -1.3134±0.02819
p-Value: 0.18914
Z-Factor: -2291.1
Fitness Defect: 1.6653
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G6
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: 355[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [60]
86576 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a
]phenanthren-3-ol
86747 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[
a]phenanthren-3-ol
86821 17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta
[a]phenanthren-3-ol
92113 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12
,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
94194 (3S,8S,9S,10R,13R,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-
1H-cyclopenta[a]phenanthren-3-ol
94334 (1S,4S)-1,4,8,8-tetramethylbicyclo[5.4.0]undec-6-en-4-ol

internal high similarity DBLink | Rows returned: 82 Next >> 
SB 01792 0.9189
SPE00201697 0.9189
SPE00240449 0.9189
SPE00240470 0.9189
SPE01500843 0.9189
SPE00307057 0.9231

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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