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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 81 82 83 84 85 86 87 88 89 90  Next >> [101]
Species: 4932
Condition: SMI1
Replicates: 2
Raw OD Value: r im 0.6074±0.0488611
Normalized OD Score: sc h 0.9809±0.0339938
Z-Score: -0.3713±0.682705
p-Value: 0.652176
Z-Factor: -13.374
Fitness Defect: 0.4274
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.00 Celcius
Date:2005-12-20 YYYY-MM-DD
Plate CH Control (+):0.038375±0.00124
Plate DMSO Control (-):0.602025±0.02645
Plate Z-Factor:0.8185
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DBLink | Rows returned: 188[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [32]
313262 [6-(3-acetyloxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren
-17-yl)-2,5-dimethyl-heptyl] acetate
314396 [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]p
henanthren-3-yl] acetate
519264 (17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)
acetate
520279 [10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]ph
enanthren-3-yl] acetate
521199 [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-cyclopent
a[a]phenanthren-3-yl] acetate
523621 [10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]ph
enanthren-3-yl] acetate

internal high similarity DBLink | Rows returned: 71 2 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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