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Compound InformationSONAR Target prediction
Name:

HUMULENE (alpha)

Unique Identifier:SPE01501210
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:180.161 g/mol
X log p:8.455  (online calculus)
Lipinksi Failures1
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:0
Rotatable Bond Count:0
Canonical Smiles:CC1CCC=C(C)CC=CC(C)(C)CC=1
Class:sesquiterpene
Source:hops and clove oils
Reference:JACS 99: 3864 (1977); J Chem Soc 1980: 311

Found: 72 active | as graph: single | with analogs [1] << Back 41 42 43 44 45 46 47 48 49 50  Next >> [72]
Species: 4932
Condition: SPE01500104
Replicates: 2
Raw OD Value: r im 0.4910±0.0473054
Normalized OD Score: sc h 0.7951±0.0581356
Z-Score: -8.2924±0.773708
p-Value: 0.0000000000000047676
Z-Factor: -0.346727
Fitness Defect: 32.9769
Bioactivity Statement: Active
Experimental Conditions
Library:SpectrumTMP
Plate Number and Position:2|D10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.50 Celcius
Date:2006-12-22 YYYY-MM-DD
Plate CH Control (+):0.038525000000000004±0.00207
Plate DMSO Control (-):0.63785±0.02780
Plate Z-Factor:0.8719
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DBLink | Rows returned: 102 Next >> 
23204 2,6,6,9-tetramethylcycloundeca-1,4,8-triene
328948 2,6,6,9,13-pentamethylcyclopentadeca-1,4,8,12-tetraene
5281520 (1Z,4E,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
5318101 (1Z,4E,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
5320698 (1Z,4E,7Z)-1,7-dimethylcyclodeca-1,4,7-triene
5367625 (2Z,5E,9E)-3,12-diethyltetradeca-2,5,9-triene

internal high similarity DBLink | Rows returned: 0

nonactive | Cluster 1210 | Additional Members: 1 | Rows returned: 0

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