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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: SRL3
Replicates: 2
Raw OD Value: r im 0.6934±0.00183848
Normalized OD Score: sc h 0.9856±0.000879065
Z-Score: -0.8174±0.0414518
p-Value: 0.413892
Z-Factor: -3.36893
Fitness Defect: 0.8822
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:12|A4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.20 Celcius
Date:2008-09-17 YYYY-MM-DD
Plate CH Control (+):0.0416±0.00092
Plate DMSO Control (-):0.6893250000000001±0.01327
Plate Z-Factor:0.9334
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DBLink | Rows returned: 188[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [32]
93119 dodec-8-enyl acetate
94225 [(3S,4aS,6aS,6aR,8aR,12aS,14aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,
14a-tetradecahydropicen-3-yl] acetate
101839 octadec-9-enyl acetate
160760 [(3S,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13
,14,14a-tetradecahydro-1H-picen-3-yl] acetate
182441 [(3R,6aR,6aR,6bS,8aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14a-
tetradecahydropicen-3-yl] acetate
222290 [17-(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-tetradecahydro-1H
-cyclopenta[a]phenanthren-3-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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