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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:
GPR1
Replicates:
2
Raw OD Value:
r
im
0.7374±0.00275772
Normalized OD Score:
sc
h
1.0104±0.000434114
Z-Score:
0.2943±0.00592186
p-Value:
0.768524
Z-Factor:
-2.20992
Fitness Defect:
0.2633
Bioactivity Statement:
Nonactive
Experimental Conditions
Library:
Spectrum
Plate Number and Position:
6|F8
Drug Concentration:
50.00 nM
OD Absorbance:
600 nm
Robot Temperature:
25.40 Celcius
Date:
2006-03-02 YYYY-MM-DD
Plate CH Control (+):
0.038525000000000004±0.00060
Plate DMSO Control (-):
0.73845±0.01182
Plate Z-Factor:
0.9434
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