Compound Information | SONAR Target prediction | Name: | HEDERACOSIDE C | Unique Identifier: | SPE01504018 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | C59H96O26 | Molecular Weight: | 1124.62 g/mol | X log p: | -1.011 (online calculus) | Lipinksi Failures | 2 | TPSA | 109.37 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 26 | Rotatable Bond Count: | 14 | Canonical Smiles: | CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC( O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2C O)C(O)C(O)C1O | Source: | ex Hedera helix | Reference: | (structure tentative) |
Species: |
4932 |
Condition: |
UBP8 |
Replicates: |
2 |
Raw OD Value: r im |
0.6906±0.0101823 |
Normalized OD Score: sc h |
0.9802±0.0092197 |
Z-Score: |
-0.8178±0.380346 |
p-Value: |
0.430148 |
Z-Factor: |
-10.1806 |
Fitness Defect: |
0.8436 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum | Plate Number and Position: | 5|G4 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 24.60 Celcius | Date: | 2007-10-17 YYYY-MM-DD | Plate CH Control (+): | 0.040025±0.00094 | Plate DMSO Control (-): | 0.6890499999999999±0.02792 | Plate Z-Factor: | 0.8537 |
| png ps pdf |
73297 |
[(2S,3R,4S,5R,6R)-6-[[(3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy -6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy -6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,1 0,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
108062 |
[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] 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-tetrade cahydro-1H-picene-4a-carboxylate |
169187 |
[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydr oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (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-carboxylate |
171596 |
[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydr oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (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-carboxylate |
198141 |
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,10S,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R) -3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6 a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
3009911 |
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2- yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxylate |
internal high similarity DBLink | Rows returned: 1 | |
active | Cluster 15543 | Additional Members: 5 | Rows returned: 3 | |
|