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Compound InformationSONAR Target prediction
Name:

SITOSTERYL ACETATE

Unique Identifier:SPE00107023
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C31H52O2
Molecular Weight:404.331 g/mol
X log p:3.772  (online calculus)
Lipinksi Failures0
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:8
Canonical Smiles:CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C
Source:ex widespread in plants
Reference:J Am Chem Soc 48: 2987 (1926)

Found: 101 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [101]
Species: 4932
Condition: BNI4
Replicates: 2
Raw OD Value: r im 0.6216±0.00912168
Normalized OD Score: sc h 0.9804±0.0117628
Z-Score: -0.6217±0.413226
p-Value: 0.551286
Z-Factor: -3.99052
Fitness Defect: 0.5955
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.50 Celcius
Date:2006-03-22 YYYY-MM-DD
Plate CH Control (+):0.039±0.00030
Plate DMSO Control (-):0.6293±0.01735
Plate Z-Factor:0.9108
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DBLink | Rows returned: 188[1] << Back 31 32
11944667 [(3R,7S,8S,9R,10S,13S,14S,17R)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-7,10,13-trimethyl-2,3,4,7,8,9,1
1,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
11944668 [(3R,7R,8S,9R,10S,13S,14S,17R)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-7,10,13-trimethyl-2,3,4,7,8,9,1
1,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

internal high similarity DBLink | Rows returned: 72 Next >> 
BTB 13785 0.9254
NRB 03707 0.9254
SB 01787 0.9394
SPE00270029 0.9394
BTB 01201 1.0000
NRB 03882 1.0000

active | Cluster 15449 | Additional Members: 9 | Rows returned: 0

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