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Compound InformationSONAR Target prediction
Name:

ERGOSTEROL ACETATE

Unique Identifier:SPE00200744
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:416.341 g/mol
X log p:9.421  (online calculus)
Lipinksi Failures1
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:6
Canonical Smiles:CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4C(C)(C)C(CCC4(C)C3CCC12C)OC(C)=O
Class:sterol
Source:derivative; mp 179-181 C

Found: 205 nonactive as graph: single | with analogs [1] << Back 201 202 203 204 205 Next >> [205]
Species: 4932
Condition: pdr_yCG196
Replicates: 2
Raw OD Value: r im 0.7965±0.013435
Normalized OD Score: sc h 1.0280±0.00394753
Z-Score: 0.9382±0.139142
p-Value: 0.350466
Z-Factor: -3.78115
Fitness Defect: 1.0485
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:15|F9
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.09625±0.00629
Plate DMSO Control (-):0.9305000000000001±0.05108
Plate Z-Factor:0.6801
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DBLink | Rows returned: 9<< Back 1 2
6036492 [17-[(E)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopen
ta[a]phenanthren-3-yl] acetate
6432261 [(3S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopen
ta[a]phenanthren-3-yl] acetate
6436903 [(3S,9R,10R,13S,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16
,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

internal high similarity DBLink | Rows returned: 0

active | Cluster 5085 | Additional Members: 3 | Rows returned: 1
SPE00200743 0

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