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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 91 92 93 94 95 96 97 98 99 100  Next >> [101]
Species: 4932
Condition: TOP1
Replicates: 2
Raw OD Value: r im 0.3431±0.0183848
Normalized OD Score: sc h 1.2046±0.040664
Z-Score: 1.7915±0.465292
p-Value: 0.088794
Z-Factor: -0.665517
Fitness Defect: 2.4214
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.30 Celcius
Date:2006-04-25 YYYY-MM-DD
Plate CH Control (+):0.041550000000000004±0.00430
Plate DMSO Control (-):0.3191±0.01976
Plate Z-Factor:0.7802
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DBLink | Rows returned: 188[1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [32]
7003540 [(3S,8R,9R,10S,13S,14S,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
7003541 [(3R,8R,9R,10S,13S,14S,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
7052599 [(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-d
odecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
7052600 [(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-d
odecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
7052601 [(3S,8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-d
odecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
7052602 [(3S,8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-d
odecahydro-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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