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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 51 52 53 54 55 56 57 58 59 60  Next >> [205]
Species: 4896
Condition: MT1181-W303mata
Replicates: 2
Raw OD Value: r im 0.4793±0.00523259
Normalized OD Score: sc h 1.0257±0.0345413
Z-Score: 0.2625±0.353693
p-Value: 0.799164
Z-Factor: -13.118
Fitness Defect: 0.2242
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|C7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.00 Celcius
Date:2005-12-14 YYYY-MM-DD
Plate CH Control (+):0.5073±0.01700
Plate DMSO Control (-):0.43155±0.05143
Plate Z-Factor:-31.5793
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DBLink | Rows returned: 188[1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [32]
6431469 [(E)-hexadec-12-enyl] acetate
6431473 [(E)-hexadec-6-enyl] acetate
6432820 [(3S,10R,13R)-17-[(2S,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dode
cahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
6432821 [(3S,10R,13R)-17-[(2S,5S)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dode
cahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
6441107 dodecan-1-ol; [(E)-dodec-8-enyl] acetate
6443199 [(9E,18E)-tetraconta-9,18-dienyl] 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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