| 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 2 3 4 5 6 7 8 9 10 Next >> [114] |
| Species: | 4932 |
| Condition: | APC9 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.6965±0.0218496 |
| Normalized OD Score: sc h | 0.9926±0.0248464 |
| Z-Score: | -0.3911±1.34391 |
| p-Value: | 0.377916 |
| Z-Factor: | -37.3163 |
| Fitness Defect: | 0.9731 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 42 | << Back 1 2 3 4 5 6 7 Next >> |
| 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: 1 |
| SPE01504059 | 0.9709 |
| active | Cluster 15543 | Additional Members: 5 | Rows returned: 3 |
| SPE01504059 | 0.438461538461538 |
| SPE01504017 | 0 |
| LAT001H04 | 0 |
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