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Compound InformationSONAR Target prediction
Name:

OLEANOLIC ACID ACETATE

Unique Identifier:SPE00102058
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:448.34 g/mol
X log p:1.523  (online calculus)
Lipinksi Failures0
TPSA43.37
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:3
Canonical Smiles:CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC23C)C(O)=O)C1(C)C
Class:triterpene
Source:birch bark
Reference:J Chem Soc 1939: 1047

Found: 7 active | as graph: single | with analogs << Back 1 2 3 4 5 6 7 Next >> 
Species: 4932
Condition: SSB2
Replicates: 2
Raw OD Value: r im 0.5549±0.0346482
Normalized OD Score: sc h 0.7925±0.0472056
Z-Score: -11.4025±2.61387
p-Value: 6.22512e-22
Z-Factor: -0.0939096
Fitness Defect: 48.8283
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:9|F8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.00 Celcius
Date:2008-05-29 YYYY-MM-DD
Plate CH Control (+):0.040425±0.00045
Plate DMSO Control (-):0.68545±0.01763
Plate Z-Factor:0.9175
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DBLink | Rows returned: 112 Next >> 
151202 (4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11
,12,13,14b-tetradecahydropicene-4a-carboxylic acid
470642 (4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-te
tradecahydropicene-4a-carboxylic acid
619164 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-
4a-carboxylic acid
619165 10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-c
arboxylic acid
3084011 (1S,2R,6aS,6aS,6bR,8aS,12aS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,
14b-tetradecahydro-1H-picene-4a-carboxylic acid
5315977 (4aS,6bR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-t
etradecahydropicene-4a-carboxylic acid

internal high similarity DBLink | Rows returned: 2
SPE00310003 0.9180
SPE00307045 0.9231

nonactive | Cluster 1623 | Additional Members: 8 | Rows returned: 6
SPE00100552 0.4625
SPE01505133 0.342105263157895
SPE01800123 0.328767123287671
SPE00100360 0.304347826086957
SPE01504016 0.256756756756757
SPE00100550 0

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