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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 71 72 73 74 75 76 77 78 79 80  Next >> [101]
Species: 4932
Condition: ROT2
Replicates: 2
Raw OD Value: r im 0.8257±0.00431335
Normalized OD Score: sc h 0.9898±0.00161694
Z-Score: -0.4820±0.0830811
p-Value: 0.63041
Z-Factor: -27.6935
Fitness Defect: 0.4614
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|G5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.30 Celcius
Date:2006-05-05 YYYY-MM-DD
Plate CH Control (+):0.03855±0.00228
Plate DMSO Control (-):0.809825±0.02099
Plate Z-Factor:0.9138
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
5354503 [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,1
4,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
5363284 [17-[(E)-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-cy
clopenta[a]phenanthren-3-yl] acetate
5378149 [(17E)-10,13-dimethyl-17-(6-methylheptan-2-ylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a
]phenanthren-3-yl] acetate
5378730 [17-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenant
hren-3-yl] acetate
5379188 [17-[(Z)-hex-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenant
hren-3-yl] acetate
5379343 [17-[(Z)-hept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenan
thren-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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