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: |
CKA2 |
Replicates: |
2 |
Raw OD Value: r im |
0.8376±0.00898026 |
Normalized OD Score: sc h |
0.9839±0.00390862 |
Z-Score: |
-0.5817±0.166962 |
p-Value: |
0.56347 |
Z-Factor: |
-7.35751 |
Fitness Defect: |
0.5736 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum | Plate Number and Position: | 5|G4 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 25.20 Celcius | Date: | 2006-04-03 YYYY-MM-DD | Plate CH Control (+): | 0.038175±0.00180 | Plate DMSO Control (-): | 0.826925±0.01713 | Plate Z-Factor: | 0.9275 |
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6325864 |
[(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydr oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (4aS,6bR,9R,10S,12aR)-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 |
6325962 |
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,12aS)-10-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydrox yoxan-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-tetradeca hydropicene-4a-carboxylate |
6325963 |
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,12aS)-10-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihyd roxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,1 1,12,13,14b-tetradecahydropicene-4a-carboxylate |
6325979 |
[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6bR,10S,12aS)-10-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S,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-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradeca hydropicene-4a-carboxylate |
6325980 |
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl] (4aS,6bR,10S,12aS)-10-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S,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-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradeca hydropicene-4a-carboxylate |
6604349 |
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydr oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (1R,2R,4aR,6aS,6aR,6bS,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexam ethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
internal high similarity DBLink | Rows returned: 1 | |
active | Cluster 15543 | Additional Members: 5 | Rows returned: 3 | |
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