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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 61 62 63 64 65 66 67 68 69 70  Next >> [101]
Species: 4932
Condition: POL32
Replicates: 2
Raw OD Value: r im 0.5880±0.0217789
Normalized OD Score: sc h 1.0477±0.00646551
Z-Score: 1.3301±0.179958
p-Value: 0.18704
Z-Factor: -1.88619
Fitness Defect: 1.6764
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:2006-02-16 YYYY-MM-DD
Plate CH Control (+):0.039375±0.00055
Plate DMSO Control (-):0.5645249999999999±0.02470
Plate Z-Factor:0.8674
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DBLink | Rows returned: 188[1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [32]
7568314 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-
1H-cyclopenta[a]phenanthren-3-yl] acetate
7568318 [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-
1H-cyclopenta[a]phenanthren-3-yl] acetate
7801631 [(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahyd
ro-1H-cyclopenta[a]phenanthren-3-yl] acetate
7801632 [(3S,8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahyd
ro-1H-cyclopenta[a]phenanthren-3-yl] acetate
7801646 [(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahyd
ro-1H-cyclopenta[a]phenanthren-3-yl] acetate
7801647 [(3S,8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahyd
ro-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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