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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 51 52 53 54 55 56 57 58 59 60  Next >> [205]
Species: 4932
Condition: MT2481-pdr1pdr3-2nd
Replicates: 2
Raw OD Value: r im 0.5845±0.000777817
Normalized OD Score: sc h 1.0201±0.0145502
Z-Score: 1.3690±0.572579
p-Value: 0.205544
Z-Factor: -7.37559
Fitness Defect: 1.5821
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:2|C7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.00 Celcius
Date:2007-09-27 YYYY-MM-DD
Plate CH Control (+):0.040325±0.00066
Plate DMSO Control (-):0.5557750000000001±0.09874
Plate Z-Factor:0.3971
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DBLink | Rows returned: 188[1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [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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