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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 [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [205]
Species: 4932
Condition: CKA2
Replicates: 2
Raw OD Value: r im 0.8630±0.00176777
Normalized OD Score: sc h 1.0182±0.00523602
Z-Score: 0.6596±0.218195
p-Value: 0.514524
Z-Factor: -6.08449
Fitness Defect: 0.6645
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.80 Celcius
Date:2006-04-03 YYYY-MM-DD
Plate CH Control (+):0.038075±0.00150
Plate DMSO Control (-):0.8202±0.03148
Plate Z-Factor:0.8802
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DBLink | Rows returned: 355[1] << Back 51 52 53 54 55 56 57 58 59 60 Next >> [60]
7060892 (3S,8R,9R,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phena
nthrene-3,17-diol
7060893 (3S,8S,9R,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phena
nthrene-3,17-diol
7060894 (3S,8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phena
nthrene-3,17-diol
7067828 (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5S)-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
7067829 (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-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
7067830 (3S,8S,9R,10R,13R,14R,17R)-17-[(2R,5S)-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

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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