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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 191 192 193 194 195 196 197 198 199 200  Next >> [205]
Species: 4932
Condition: IRE1
Replicates: 2
Raw OD Value: r im 0.8340±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_ED
Plate Number and Position:14|H4
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.10125±0.00959
Plate DMSO Control (-):0.9279999999999999±0.02005
Plate Z-Factor:0.9275
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DBLink | Rows returned: 188[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [32]
5354372 [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
5363211 [(E)-13-methylpentadec-11-enyl] acetate
5363212 [(E)-pentadec-8-enyl] acetate
5363221 [(E)-tetradec-10-enyl] acetate
5363222 [(E)-7-methyltetradec-8-enyl] acetate
5363223 [(E)-octadec-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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