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Compound InformationSONAR 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 Failures0
TPSA26.3
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] << Back 141 142 143 144 145 146 147 148 149 150  Next >> [192]
Species: 4932
Condition: NDI1
Replicates: 2
Raw OD Value: r im 0.6851±0.0098995
Normalized OD Score: sc h 0.9848±0.0115078
Z-Score: -0.7056±0.532584
p-Value: 0.510676
Z-Factor: -5.1221
Fitness Defect: 0.672
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:11|F3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.10 Celcius
Date:2008-03-13 YYYY-MM-DD
Plate CH Control (+):0.0401±0.00084
Plate DMSO Control (-):0.678525±0.01206
Plate Z-Factor:0.9412
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DBLink | Rows returned: 40<< Back 1 2 3 4 5 6 7 Next >> 
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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