| Compound Information | SONAR Target prediction | | Name: | HEDERAGENIN | | Unique Identifier: | SPE01504016 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 424.319 g/mol | | X log p: | 1.012 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 17.07 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 4 | | Rotatable Bond Count: | 2 | | Canonical Smiles: | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1)C(O)=O | | Class: | triterpene | | Source: | Clematis, Hedera spp |
| Species: |
4932 |
| Condition: |
MDH1 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.8896±0.0440528 |
| Normalized OD Score: sc h |
1.1615±0.0093294 |
| Z-Score: |
9.3057±1.60271 |
| p-Value: |
1.51141e-16 |
| Z-Factor: |
-0.851676 |
| Fitness Defect: |
36.4283 |
| Bioactivity Statement: |
Active |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 5|H11 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 25.30 Celcius | | Date: | 2007-08-07 YYYY-MM-DD | | Plate CH Control (+): | 0.0422±0.00513 | | Plate DMSO Control (-): | 0.7523500000000001±0.06504 | | Plate Z-Factor: | 0.6628 |
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ps
pdf |
| 73299 |
(4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6
,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 190461 |
(4aS,6aS,6aS,6bR,9S,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,
7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 258538 |
10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahyd
ropicene-4a-carboxylic acid |
| 470600 |
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,1
0,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 3010928 |
(1S,2R,4aS,6aS,6bR,9S,10S,12aR)-10-hydroxy-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 |
| 5317975 |
(4aS,6bR,9R,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,1
3,14b-tetradecahydropicene-4a-carboxylic acid |
| internal high similarity DBLink | Rows returned: 6 | |
| active | Cluster 1623 | Additional Members: 8 | Rows returned: 4 | |
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