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Compound Information
SONAR Target prediction
Name:
BISABOLOL ACETATE
Unique Identifier:
SPE00307058
MolClass:
Checkout models in
ver1.5
and
ver1.0
Molecular Formula:
Molecular Weight:
236.181 g/mol
X log p:
4.408
(online calculus)
Lipinksi Failures
0
TPSA
26.3
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptors Count:
2
Rotatable Bond Count:
6
Canonical Smiles:
CC(=O)OC(C)(CCC=C(C)C)C1CCC(C)=CC1
Class:
sesquiterpene
Source:
derivative
Found: 192 nonactive as graph:
single
|
with analogs
[1]
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[192]
Species:
4932
Condition:
VBA3
Replicates:
2
Raw OD Value:
r
im
0.6672±0.0181726
Normalized OD Score:
sc
h
0.9830±0.0162533
Z-Score:
-0.8916±0.84676
p-Value:
0.452898
Z-Factor:
-30.9825
Fitness Defect:
0.7921
Bioactivity Statement:
Nonactive
Experimental Conditions
Library:
SPECMTS3
Plate Number and Position:
11|F3
Drug Concentration:
50.00 nM
OD Absorbance:
600 nm
Robot Temperature:
23.40 Celcius
Date:
2008-03-12 YYYY-MM-DD
Plate CH Control (+):
0.0412±0.00079
Plate DMSO Control (-):
0.6452249999999999±0.04946
Plate Z-Factor:
0.7290
png
ps
pdf
DBLink | Rows returned: 40
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226543
[(3S,5S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthren-17-yl] acetate
231041
n/a
231049
n/a
239427
6-bicyclo[2.2.1]hept-2-enylmethyl acetate
524246
[6-methyl-2-(4-methyl-1-cyclohex-3-enyl)hept-5-en-2-yl] acetate
524261
1-(4-methyl-1-cyclohex-3-enyl)ethyl acetate
internal high similarity DBLink | Rows returned: 2
SPE00100552
0.9123
SPE00100583
0.9298
active
| Cluster 11864 | Additional Members: 1 | Rows returned: 0
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Mike Tyers Laboratory