| 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) |
| Found: 114 nonactive as graph: single | with analogs | [1] << Back 91 92 93 94 95 96 97 98 99 100 Next >> [114] |
| Species: | 4932 |
| Condition: | TOP1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.5846±0.0122329 |
| Normalized OD Score: sc h | 0.9751±0.0149403 |
| Z-Score: | -0.4073±0.260898 |
| p-Value: | 0.688852 |
| Z-Factor: | -10.9017 |
| Fitness Defect: | 0.3727 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 42 | << Back 1 2 3 4 5 6 7 Next >> |
| 6324904 | [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,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,6bR,9R,10S,12aR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxa n-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| 6324938 | [(2R,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,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3,4-di hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-m ethyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-y l]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 |
| 6325131 | [(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,6bR,10S,12aS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-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-tetradecahydropic ene-4a-carboxylate |
| 6325133 | [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,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,6bR,10S,12aS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S ,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptame thyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| 6325141 | [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,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] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-car boxylate |
| 6325254 | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S ,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01504059 | 0.9709 |
| active | Cluster 15543 | Additional Members: 5 | Rows returned: 3 |
| SPE01504059 | 0.438461538461538 |
| SPE01504017 | 0 |
| LAT001H04 | 0 |
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