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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 31 32 33 34 35 36 37 38 39 40  Next >> [205]
Species: 4932
Condition: GAS1
Replicates: 2
Raw OD Value: r im 0.3553±0.0258094
Normalized OD Score: sc h 1.1125±0.0460773
Z-Score: 1.0982±0.342659
p-Value: 0.286066
Z-Factor: -2.94416
Fitness Defect: 1.2515
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|C7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.90 Celcius
Date:2006-01-20 YYYY-MM-DD
Plate CH Control (+):0.0424±0.00386
Plate DMSO Control (-):0.356525±0.04945
Plate Z-Factor:0.3953
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DBLink | Rows returned: 188[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [32]
1915107 [(2S)-4-[(1S,4S,6R)-6-methyl-6-bicyclo[2.2.1]hept-2-enyl]butan-2-yl] acetate
2748098 (10,13-dimethyl-17-propylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3
-yl) acetate
2748250 (10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
2754150 [(5S,10S,13S)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl] acetate
2754163 [(5S,10S,13S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1
7-yl] acetate
2754175 [(5S,10S,13S,17S)-3,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthre
n-17-yl] 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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