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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 191 192 193 194 195 196 197 198 199 200  Next >> [205]
Species: 4932
Condition: BY4741
Replicates: 2
Raw OD Value: r im 0.7385±0.0155563
Normalized OD Score: sc h 0.9968±0.00967738
Z-Score: 0.9169±0.335841
p-Value: 0.372614
Z-Factor: -2.74025
Fitness Defect: 0.9872
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:16|C4
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.09499999999999999±0.00484
Plate DMSO Control (-):0.9405000000000001±0.02182
Plate Z-Factor:0.9156
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DBLink | Rows returned: 355[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [60]
247742 n/a
251106 10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
252042 17-hexan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
272778 4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
278217 1,1,4a-trimethyl-2,3,4,5,6,7-hexahydronaphthalen-2-ol
280427 4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phe
nanthren-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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