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: |
BY4741-3rd |
Replicates: |
2 |
Raw OD Value: r im |
0.7024±0.011738 |
Normalized OD Score: sc h |
0.9863±0.0205817 |
Z-Score: |
0.0403±0.824686 |
p-Value: |
0.560118 |
Z-Factor: |
-39.677 |
Fitness Defect: |
0.5796 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum | Plate Number and Position: | 5|G4 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 25.50 Celcius | Date: | 2007-09-25 YYYY-MM-DD | Plate CH Control (+): | 0.040375±0.00098 | Plate DMSO Control (-): | 0.6804749999999999±0.02458 | Plate Z-Factor: | 0.8711 |
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6708712 |
[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-4,5-dihydroxy-3-[(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,10,11,12,13,14b-t etradecahydropicene-4a-carboxylate |
6713990 |
[(2S,4R,5R)-6-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyl-oxan- 2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (1S,2R,6aS,6aS,6bR,9R,10R,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 |
10975205 |
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,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,6aR,6aS,6bR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy -1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
15958507 |
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymeth yl]oxan-2-yl] (4aS,6aS,6bR,10S,12aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6 -(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
15958508 |
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymeth yl]oxan-2-yl] (4aS,6aS,6bR,10S,12aS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydro xy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6 a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
15958509 |
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymeth yl]oxan-2-yl] (4aS,6aS,6bR,10S,12aS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydro xy-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-tetradecahydropicene-4a-carboxylate |
internal high similarity DBLink | Rows returned: 1 | |
active | Cluster 15543 | Additional Members: 5 | Rows returned: 3 | |
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