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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 51 52 53 54 55 56 57 58 59 60  Next >> [101]
Species: 4932
Condition: MET16
Replicates: 2
Raw OD Value: r im 0.6468±0.00452548
Normalized OD Score: sc h 0.9667±0.0123635
Z-Score: -1.6843±0.643332
p-Value: 0.125667
Z-Factor: -257.367
Fitness Defect: 2.0741
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.60 Celcius
Date:2007-10-18 YYYY-MM-DD
Plate CH Control (+):0.040150000000000005±0.00062
Plate DMSO Control (-):0.6582±0.11509
Plate Z-Factor:0.4209
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
5379345 [10,13-dimethyl-17-[(E)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a
]phenanthren-3-yl] acetate
5379477 [10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[
a]phenanthren-3-yl] acetate
5463653 [10,13-dimethyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[
a]phenanthren-3-yl] acetate
5704606 [(17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-y
l] acetate
6427285 [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-
cyclopenta[a]phenanthren-3-yl] acetate
6427286 [(3S,10R,13R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydr
o-1H-cyclopenta[a]phenanthren-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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