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Compound InformationSONAR Target prediction
Name:

beta-AMYRIN ACETATE

Unique Identifier:SPE00100552
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:416.341 g/mol
X log p:3.337  (online calculus)
Lipinksi Failures0
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:2
Canonical Smiles:CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C
Class:triterpene
Source:latof various species of rubber tree
Reference:J Chem Soc 1952:2916; Phytocehmistry 9: 1669 (1970)

Found: 205 nonactive as graph: single | with analogs [1] << Back 31 32 33 34 35 36 37 38 39 40  Next >> [205]
Species: 4932
Condition: FKS1
Replicates: 2
Raw OD Value: r im 0.5811±0.00113137
Normalized OD Score: sc h 0.9914±0.00580908
Z-Score: -0.1667±0.130157
p-Value: 0.868158
Z-Factor: -5.51882
Fitness Defect: 0.1414
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|C7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.90 Celcius
Date:2006-04-11 YYYY-MM-DD
Plate CH Control (+):0.03805±0.00211
Plate DMSO Control (-):0.577525±0.05324
Plate Z-Factor:0.6920
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
5363511 [(E)-12-cyclopropyldodec-11-enyl] acetate
5363518 [(E)-tetradec-8-enyl] acetate
5363527 [(E)-dodec-7-enyl] acetate
5363528 [(E)-tetradec-7-enyl] acetate
5363532 [(E)-octadec-8-enyl] acetate
5363534 [(E)-hexadec-8-enyl] acetate

internal high similarity DBLink | Rows returned: 4
SPE00307058 0.9123
SPE00310003 0.9123
SPE00310030 0.9231
SPE00100583 0.9811

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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