Compound Information | SONAR Target prediction | Name: | Asiaticoside | Unique Identifier: | Prest1122 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | C48H78O19 | Molecular Weight: | 882.518 g/mol | X log p: | -0.315 (online calculus) | Lipinksi Failures | 1 | TPSA | 72.45 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 19 | Rotatable Bond Count: | 10 | Canonical Smiles: | CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C)C(=O)OC1OC( COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O |
Species: |
9606 |
Condition: |
TMPPre001 |
Replicates: |
2 |
Raw OD Value: r im |
913.0000±0 |
Normalized OD Score: sc h |
1.0847±0 |
Z-Score: |
1.9087±0 |
p-Value: |
0.0563078 |
Z-Factor: |
-17.5876 |
Fitness Defect: |
2.8769 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Prestwick | Plate Number and Position: | 13|C10 | Drug Concentration: | 50.00 nM | OD Absorbance: | 0 nm | Robot Temperature: | 23.50 Celcius | Date: | 2006-10-10 YYYY-MM-DD | Plate CH Control (+): | 727.5±605.08760 | Plate DMSO Control (-): | 773±261.27974 | Plate Z-Factor: | -83.4256 |
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5315960 |
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S, 5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ox ymethyl]-3,4,5-trihydroxy-oxan-2-yl] (10S)-10-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4S ,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]oxy-4,5-di hydroxy-oxan-2-yl]oxy-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7, 8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
5315962 |
[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S, 5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ox ymethyl]-3,4,5-trihydroxy-oxan-2-yl] 10-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3,4-dihydrox y-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3, 4-dihydroxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]oxy-3,4-dihydroxy-6-methyl -oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a -carboxylate |
5319648 |
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxym ethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11, 12,13,14b-tetradecahydropicene-4a-carboxylate |
5351525 |
[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxymethyl]-3,4 ,5-trihydroxy-oxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bR)-10,11-dihydroxy-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-carboxylate |
6324802 |
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6bR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R, 6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl ]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
6324827 |
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxym ethyl]oxan-2-yl] 10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-yl]oxy-2,2,6a,6b,9 ,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
internal high similarity DBLink | Rows returned: 0 | |
nonactive | Cluster 15543 | Additional Members: 5 | Rows returned: 3 | |
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