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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 31 32 33 34 35 36 37 38 39 40  Next >> [72]
Species: 4932
Condition: SPE00100529
Replicates: 2
Raw OD Value: r im 0.2982±0.0231931
Normalized OD Score: sc h 0.7138±0.0370144
Z-Score: -4.7316±0.319237
p-Value: 0.00000366318
Z-Factor: 0.0669034
Fitness Defect: 12.5172
Bioactivity Statement: Active
Experimental Conditions
Library:SpectrumTMP
Plate Number and Position:2|D10
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:21.90 Celcius
Date:2006-12-14 YYYY-MM-DD
Plate CH Control (+):0.037925±0.00119
Plate DMSO Control (-):0.46652499999999997±0.02903
Plate Z-Factor:0.8008
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DBLink | Rows returned: 10<< Back 1 2
5384142 (1Z,4E,8Z,12Z)-2,6,6,9,13-pentamethylcyclopentadeca-1,4,8,12-tetraene
6187145 (1E,4E,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
6508206 (1Z,4E,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
6511487 (1Z,4E,8Z,12Z)-2,6,6,9,13-pentamethylcyclopentadeca-1,4,8,12-tetraene

internal high similarity DBLink | Rows returned: 0

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

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