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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 171 172 173 174 175 176 177 178 179 180  Next >> [205]
Species: 4932
Condition: SPT3
Replicates: 2
Raw OD Value: r im 0.4124±0.00459619
Normalized OD Score: sc h 0.8891±0.0143817
Z-Score: -1.4125±0.368185
p-Value: 0.171808
Z-Factor: -0.547727
Fitness Defect: 1.7614
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:12|A4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.80 Celcius
Date:2008-02-13 YYYY-MM-DD
Plate CH Control (+):0.0412±0.00185
Plate DMSO Control (-):0.433±0.01661
Plate Z-Factor:0.8650
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
5363378 [(6E)-octadeca-6,17-dienyl] acetate
5363379 [(E)-dec-7-enyl] acetate
5363386 [(E)-tetradec-7-enyl] acetate
5363405 [(E)-dodec-9-enyl] acetate
5363507 [(E)-dec-7-enyl] acetate
5363510 [(E)-12-cyclopropyldodec-11-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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