| Compound Information | SONAR Target prediction | | Name: | ECHINOCYSTIC ACID | | Unique Identifier: | SPE01800123 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 424.319 g/mol | | X log p: | 0.342 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 17.07 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 4 | | Rotatable Bond Count: | 1 | | Canonical Smiles: | CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(O)=O | | Class: | triterpene | | Source: | Echinocystis spp | | Reference: | J Am Chem Soc 77: 3579 (1955); 79: 3525 (1957) |
| Species: |
4932 |
| Condition: |
SPE00210025 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.1362±0.0209304 |
| Normalized OD Score: sc h |
2.6149±0.476893 |
| Z-Score: |
12.6174±3.07298 |
| p-Value: |
7.76476e-26 |
| Z-Factor: |
-6.5417 |
| Fitness Defect: |
57.8176 |
| Bioactivity Statement: |
Active |
| Experimental Conditions | | | Library: | SpectrumTMP | | Plate Number and Position: | 2|H4 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 595 nm | | Robot Temperature: | 22.30 Celcius | | Date: | 2006-12-12 YYYY-MM-DD | | Plate CH Control (+): | 0.0402±0.00114 | | Plate DMSO Control (-): | 0.058575±0.27364 | | Plate Z-Factor: | -2.5856 |
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ps
pdf |
| 73309 |
(4aR,5R,6aS,6aS,6bR,8aS,10S,12aS,14bR)-5,10-dihydroxy-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 |
| 101810 |
(4aR,5R,6aS,6aS,6bR,8aR,9S,10S,12aR,14bR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6
a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 104361 |
(4aR,5R,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-5,10-dihydroxy-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 |
| 3939968 |
5,10-dihydroxy-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 |
| 4483642 |
9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropic
ene-4a-carboxylic acid |
| 5318209 |
(4aS,6bR,10S,12aS,14bR)-4,10-dihydroxy-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 |
| internal high similarity DBLink | Rows returned: 3 | |
| nonactive | Cluster 1623 | Additional Members: 8 | Rows returned: 6 | |
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