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Compound InformationSONAR Target prediction
Name:

11-OXOURSOLIC ACID ACETATE

Unique Identifier:SPE00307045
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C32H48O5
Molecular Weight:464.339 g/mol
X log p:0.647  (online calculus)
Lipinksi Failures0
TPSA60.44
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:3
Canonical Smiles:CC1CCC2(CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1C)C(O)=
O
Source:ex Bursera delpechiana
Reference:Phytochemistry 30: 362 (1991)

Found: 4 active | as graph: single | with analogs 2 3 4 Next >> 
Species: 4932
Condition: MDH1
Replicates: 2
Raw OD Value: r im 0.8545±0.0477297
Normalized OD Score: sc h 1.0847±0.0300858
Z-Score: 4.7655±1.16793
p-Value: 0.0000408192
Z-Factor: -2.9528
Fitness Defect: 10.1064
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:6|F2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.40 Celcius
Date:2007-08-07 YYYY-MM-DD
Plate CH Control (+):0.0397±0.00045
Plate DMSO Control (-):0.7706999999999999±0.07446
Plate Z-Factor:0.7116
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DBLink | Rows returned: 3
234102 (1S,2R,4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,
6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
3999708 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen
e-4a-carboxylic acid
6708658 (1S,2R,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,
11,12,14b-tetradecahydropicene-4a-carboxylic acid

internal high similarity DBLink | Rows returned: 5
SPE00102058 0.9231
NRB 03689 0.9242
SPE00300034 0.9242
NRB 03698 0.9254
NRB 03717 0.9286

nonactive | Cluster 1869 | Additional Members: 9 | Rows returned: 5
SPE01505250 0.417721518987342
SPE01505175 0.324324324324324
SPE01504073 0.3
SPE01800031 0
Prest355 0

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