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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: BY4741-2nd
Replicates: 2
Raw OD Value: r im 0.9180±0.0019799
Normalized OD Score: sc h 0.9839±0.00207985
Z-Score: 0.3676±0.0692478
p-Value: 0.713526
Z-Factor: -22.021
Fitness Defect: 0.3375
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:2012-05-28 YYYY-MM-DD
Plate CH Control (+):0.09250000000000001±0.00457
Plate DMSO Control (-):0.9265000000000002±0.02572
Plate Z-Factor:0.8910
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DBLink | Rows returned: 188[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [32]
617759 (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
628830 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenant
hren-3-yl] acetate
634692 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenan
thren-3-yl] acetate
634896 (4,4,6a,8a,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-yl)
acetate
635292 n/a
635335 [4,4,8,10,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phen
anthren-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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