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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 21 22 23 24 25 26 27 28 29 30  Next >> [101]
Species: 4932
Condition: CNB1
Replicates: 2
Raw OD Value: r im 0.6776±0.00438406
Normalized OD Score: sc h 0.9776±0.00216074
Z-Score: -0.8416±0.0918152
p-Value: 0.401024
Z-Factor: -1.90462
Fitness Defect: 0.9137
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.80 Celcius
Date:2006-04-12 YYYY-MM-DD
Plate CH Control (+):0.039724999999999996±0.00175
Plate DMSO Control (-):0.673325±0.01249
Plate Z-Factor:0.9514
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
6573133 [(3S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclope
nta[a]phenanthren-3-yl] acetate
6574842 [(3S,8R,9S,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthren-17-yl] acetate
6576575 [(3S,8R,9S,10S,13S,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11
,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
6577147 n/a
6708617 [(3S,10R,13R)-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-cyclopenta[a]phenanthren-3-yl] acetate
6710693 [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-c
yclopenta[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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