| 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 41 42 43 44 45 46 47 48 49 50 Next >> [114] |
| Species: | 4932 |
| Condition: | KGD1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.7050±0.0196576 |
| Normalized OD Score: sc h | 0.9828±0.0255892 |
| Z-Score: | -1.0221±1.51778 |
| p-Value: | 0.497662 |
| Z-Factor: | -18.8679 |
| Fitness Defect: | 0.6978 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 42 | << Back 1 2 3 4 5 6 7 Next >> |
| 6325255 | [(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] (4aS,6aS,6bR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S ,5R,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 |
| 6325463 | [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydr oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (6aR,9R)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxa n-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-tetradecahyd ropicene-4a-carboxylate |
| 6325509 | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aS,12aS)-10-[(2R,3R,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-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydrop icene-4a-carboxylate |
| 6325510 | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,12aS)-10-[(2R,3R,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-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 |
| 6325562 | [(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,5S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hyd roxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hex amethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| 6325811 | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,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] (1S,4aS,6bR,9R,10R,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 |
| 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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