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Compound InformationSONAR Target prediction
Name:

URSOLIC ACID

Unique Identifier:SPE01800031
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:408.319 g/mol
X log p:1.367  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:1
Canonical Smiles:CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(O)=O
Class:triterpene
Source:Rhododendron spp, Epigaea asiatica, surface wax of fruits
Reference:Phytochemistry 10:3279 (1971)
Therapeutics:diuretic, antineoplastic, antiulcer

Found: 202 nonactive | as graph: single | with analogs [1] << Back 171 172 173 174 175 176 177 178 179 180  Next >> [202]
Species: 4932
Condition: SSB2
Replicates: 2
Raw OD Value: r im 0.6878±0.0169706
Normalized OD Score: sc h 0.9932±0.00724815
Z-Score: -0.3765±0.400151
p-Value: 0.71751
Z-Factor: -28.9253
Fitness Defect: 0.332
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:16|F11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.40 Celcius
Date:2008-05-29 YYYY-MM-DD
Plate CH Control (+):0.040575±0.00054
Plate DMSO Control (-):0.683225±0.01781
Plate Z-Factor:0.8915
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DBLink | Rows returned: 882 3 4 5 6 7 8 9 10  Next >> 
10494 (4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,1
2,13,14b-tetradecahydropicene-4a-carboxylic acid
64945 (1S,2R,4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,1
0,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
191718 (1S,2R,4aS,6aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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;
(4aS,6aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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
191719 (1S,2R,4aS,6aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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
191720 (4aS,6aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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
220774 10-hydroxy-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

internal high similarity DBLink | Rows returned: 82 Next >> 
LOPAC 01105 0.9091
SPE00310016 0.9091
SPE01500856 0.9091
SPE01800123 0.9362
BTB 12713 0.9565
RH 02006 0.9565

active | Cluster 1869 | Additional Members: 9 | Rows returned: 3
SPE00307045 0.452380952380952
SPE01505250 0.417721518987342
SPE01505175 0.324324324324324

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