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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 21 22 23 24 25 26 27 28 29 30  Next >> [192]
Species: 4932
Condition: DBP3
Replicates: 2
Raw OD Value: r im 0.6905±0.00304056
Normalized OD Score: sc h 0.9949±0.0158946
Z-Score: -0.2812±0.834815
p-Value: 0.570364
Z-Factor: -40.0845
Fitness Defect: 0.5615
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:6|F8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.80 Celcius
Date:2007-09-13 YYYY-MM-DD
Plate CH Control (+):0.040025000000000005±0.00267
Plate DMSO Control (-):0.6953±0.02774
Plate Z-Factor:0.8706
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DBLink | Rows returned: 40<< Back 1 2 3 4 5 6 7 Next >> 
537528 n/a
540132 (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate
541091 (3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)
acetate
575860 n/a
584292 (1,2,4a,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picen-5-yl)
acetate
600143 (2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl) 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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