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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 41 42 43 44 45 46 47 48 49 50  Next >> [205]
Species: 4932
Condition: IDH2
Replicates: 2
Raw OD Value: r im 0.5814±0.00219203
Normalized OD Score: sc h 1.0088±0.00360563
Z-Score: 0.4453±0.191517
p-Value: 0.659062
Z-Factor: -13.1683
Fitness Defect: 0.4169
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:2007-10-19 YYYY-MM-DD
Plate CH Control (+):0.04115±0.00091
Plate DMSO Control (-):0.56735±0.09656
Plate Z-Factor:0.4260
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
5363276 [(E)-8-methyltetradec-9-enyl] acetate
5363278 [(E)-9-methyltetradec-10-enyl] acetate
5363283 [17-[(E)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr
o-1H-cyclopenta[a]phenanthren-3-yl] acetate
5363285 [(E)-hexadec-9-enyl] acetate
5363286 [(E)-octadec-11-enyl] acetate
5363287 [(E)-octadec-12-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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