| Compound Information | SONAR 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 Failures | 0 | | TPSA | 17.07 | | 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 |
| Species: |
4932 |
| Condition: |
QCR8 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6743±0.0127279 |
| Normalized OD Score: sc h |
1.0006±0.00535688 |
| Z-Score: |
0.0248±0.220939 |
| p-Value: |
0.875892 |
| Z-Factor: |
-29.762 |
| Fitness Defect: |
0.1325 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 16|F11 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 25.90 Celcius | | Date: | 2008-04-25 YYYY-MM-DD | | Plate CH Control (+): | 0.039624999999999994±0.00041 | | Plate DMSO Control (-): | 0.6585±0.01817 | | Plate Z-Factor: | 0.9095 |
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ps
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| 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: 8 | 1 2 Next >> |
| active | Cluster 1869 | Additional Members: 9 | Rows returned: 3 | |
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