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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 11 12 13 14 15 16 17 18 19 20  Next >> [205]
Species: 4932
Condition: BRE1
Replicates: 2
Raw OD Value: r im 0.4406±0.0131522
Normalized OD Score: sc h 1.0589±0.00987721
Z-Score: 1.0623±0.129616
p-Value: 0.290112
Z-Factor: -1.15932
Fitness Defect: 1.2375
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|C7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.60 Celcius
Date:2006-03-16 YYYY-MM-DD
Plate CH Control (+):0.039975±0.00137
Plate DMSO Control (-):0.4361±0.02017
Plate Z-Factor:0.8170
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
5363227 [(E)-8-methyldodec-7-enyl] acetate
5363228 [(E)-10-methyltetradec-8-enyl] acetate
5363237 [(E)-dodec-8-enyl] acetate
5363249 [(E)-tetradec-9-enyl] acetate
5363262 [(6E,13E)-octadeca-6,13-dienyl] acetate
5363273 [(E)-8-methyltetradec-9-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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