| Compound Information | SONAR Target prediction | | Name: | MADECASSIC ACID | | Unique Identifier: | SPE01505250 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 456.317 g/mol | | X log p: | 0.342 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 17.07 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 6 | | Rotatable Bond Count: | 2 | | Canonical Smiles: | CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C)C(O)=O | | Class: | triterpene | | Source: | Centella asiatica | | Reference: | Bull Soc Chim Fr 1967: 1890; Phytochemistry 7: 1385 (1968); 28: 2852 (1989) | | Therapeutics: | wound healing |
| Species: |
4932 |
| Condition: |
NTH1 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6789±0.00636396 |
| Normalized OD Score: sc h |
0.9689±0.0178354 |
| Z-Score: |
-1.5687±0.799145 |
| p-Value: |
0.174206 |
| Z-Factor: |
-3.9366 |
| Fitness Defect: |
1.7475 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 11|G5 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.40 Celcius | | Date: | 2008-01-23 YYYY-MM-DD | | Plate CH Control (+): | 0.042025±0.00089 | | Plate DMSO Control (-): | 0.672425±0.01785 | | Plate Z-Factor: | 0.9041 |
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ps
pdf |
| 73412 |
(1S,2R,4aS,6aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a
-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| 181554 |
(4aS,6aS,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethy
l-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 258809 |
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetr
adecahydro-1H-picene-4a-carboxylic acid |
| 3246316 |
(1S,2R,4aS,6aS,6aS,6bS,8R,8aR,9R,10S,11S,12aS,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a
-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| 5315494 |
(1S,4aS,6bR,8R,9R,10R,11S,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3
,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| 6453339 |
(4aS,6aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethy
l-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| internal high similarity DBLink | Rows returned: 1 | |
| active | Cluster 1869 | Additional Members: 9 | Rows returned: 3 | |
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