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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 201 202 203 204 205 Next >> [205]
Species: 4932
Condition: NPR1
Replicates: 2
Raw OD Value: r im 0.9392±0.00685894
Normalized OD Score: sc h 0.9640±0.00396999
Z-Score: 0.2399±0.366273
p-Value: 0.801312
Z-Factor: -1.70614
Fitness Defect: 0.2215
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:14|H4
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2012-09-18 YYYY-MM-DD
Plate CH Control (+):0.0015750000000000002±0.00268
Plate DMSO Control (-):1.001125±0.02752
Plate Z-Factor:0.8983
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DBLink | Rows returned: 188[1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [32]
6427338 [(3S,4S,10R,13R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydr
o-1H-cyclopenta[a]phenanthren-3-yl] acetate
6427339 [(3S,4S,10R,13R)-17-[(2S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodeca
hydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
6427340 [(3S,4S,10R,13R)-17-[(2S)-5-ethyl-6-methyl-heptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-d
odecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
6427355 n/a
6431293 [(E)-hexadec-13-enyl] acetate
6431468 [(E)-hexadec-10-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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