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Compound InformationSONAR Target prediction
Name:

beta-AMYRIN

Unique Identifier:SPE00100360
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:376.32 g/mol
X log p:2.864  (online calculus)
Lipinksi Failures0
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:0
Canonical Smiles:CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
Class:triterpene
Source:widespread in plants
Reference:Phytochemistry 9: 1669 (1970)
Generic_name:16,17-ANDROSTENE-3-OL
Chemical_iupac_name:16,17-ANDROSTENE-3-OL
Drug_type:Experimental
Drugbank_id:EXPT00580
Logp:4.38
Drug_category:Constitutive Androstane Receptor inhibitor
Organisms_affected:-1

Found: 205 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: ARX1
Replicates: 2
Raw OD Value: r im 0.7074±0.00346482
Normalized OD Score: sc h 1.0035±0.0181108
Z-Score: 0.2077±0.907533
p-Value: 0.529958
Z-Factor: -11.476
Fitness Defect: 0.635
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:1|H10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.90 Celcius
Date:2007-10-11 YYYY-MM-DD
Plate CH Control (+):0.040075±0.00106
Plate DMSO Control (-):0.6887000000000001±0.05066
Plate Z-Factor:0.7589
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DBLink | Rows returned: 270[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [45]
5283277 (E)-dodec-9-en-1-ol
5283282 (E)-hexadec-9-en-1-ol
5283286 (E)-14-methylhexadec-8-en-1-ol
5283290 9-[(1S)-1-cyclopent-2-enyl]nonan-1-ol
5283291 9-[(1R)-1-cyclopent-2-enyl]nonan-1-ol
5283293 (E)-dec-7-en-1-ol

internal high similarity DBLink | Rows returned: 81 2 Next >> 
SPE00300055 0.9167
SPE01504073 0.9429
SB 01792 0.9706
SPE00201697 0.9706
SPE00240449 0.9706
SPE00240470 0.9706

active | Cluster 1623 | Additional Members: 8 | Rows returned: 5
SPE01505133 0.342105263157895
SPE01800123 0.328767123287671
SPE01504016 0.256756756756757
SPE00102058 0.246575342465753
SPE00100550 0

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