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Compound Information
SONAR 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 Failures
0
TPSA
26.3
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]
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[205]
Species:
4932
Condition:
IRE1
Replicates:
2
Raw OD Value:
r
im
0.7370±0.0119501
Normalized OD Score:
sc
h
1.0216±0.00946175
Z-Score:
0.6167±0.489638
p-Value:
0.561178
Z-Factor:
-11.8473
Fitness Defect:
0.5777
Bioactivity Statement:
Nonactive
Experimental Conditions
Library:
Spectrum
Plate Number and Position:
2|C7
Drug Concentration:
50.00 nM
OD Absorbance:
600 nm
Robot Temperature:
24.70 Celcius
Date:
2007-11-23 YYYY-MM-DD
Plate CH Control (+):
0.039975±0.00054
Plate DMSO Control (-):
0.7083749999999999±0.12097
Plate Z-Factor:
0.4372
png
ps
pdf
DBLink | Rows returned: 188
[1]
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[32]
5367692
[(E)-tetradec-11-enyl] acetate
5367701
[(E)-13-methyltetradec-11-enyl] acetate
5367730
[(E)-13,13-dimethyltetradec-11-enyl] acetate
5367733
[(E)-13,13-dimethyltetradec-11-enyl] acetate
5458941
[(3S,4aS,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
5459208
n/a
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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