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Compound InformationSONAR Target prediction
Name:

STIGMASTEROL

Unique Identifier:SPE01504051
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:364.31 g/mol
X log p:7.445  (online calculus)
Lipinksi Failures1
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:5
Canonical Smiles:CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
Class:sterol
Source:soya and calabar beans; widely distributed in plant oils
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 201 202 203 204 205
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.4542±0.0371231
Normalized OD Score: sc h 0.9649±0.0279952
Z-Score: 0.1471±0.303568
p-Value: 0.831838
Z-Factor: -103.306
Fitness Defect: 0.1841
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:23|H10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.10 Celcius
Date:2008-06-05 YYYY-MM-DD
Plate CH Control (+):0.0407±0.00103
Plate DMSO Control (-):0.49019999999999997±0.03974
Plate Z-Factor:0.9050
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DBLink | Rows returned: 355[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [60]
165623 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-d
odecahydro-1H-cyclopenta[a]phenanthren-3-ol
166035 (3S,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phena
nthrene-3,17-diol
167677 (3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2-ditritio-2,3,4,7,8,9,11,12,1
4,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
167685 (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-hydroxy-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
168038 (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,3S)-3-hydroxy-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
173182 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,1
6,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,1
1,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;
(3S,4S,5S,9R,10R,13S,14R,17R)-17-[(2R)-5-ethyl-6-methyl-heptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12
,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

internal high similarity DBLink | Rows returned: 81 2 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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