| Compound Information | SONAR Target prediction |
| Name: | SAPINDOSIDE A |
| Unique Identifier: | SPE01504017 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 684.432 g/mol |
| X log p: | 0.138000000000001 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 53.99 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 12 |
| Rotatable Bond Count: | 6 |
| Canonical Smiles: | CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC34C)C (O)=O)C2(C)CO)C(O)C(O)C1O |
| Class: | triterpene glycoside |
| Source: | Anemone coronaria, Sapindus, Hedera, Astrantia spp; alpha-hederin |
| Reference: | Annalen 726:125 (1969); Chem Nat Compd (Eng Trans) 6:213, 316, 380, 440 (1970); 8:468 (1972) |
| Found: 191 active | as graph: single | with analogs | [1] << Back 131 132 133 134 135 136 137 138 139 140 Next >> [191] |
| Species: | 4932 |
| Condition: | KEM1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.0388±0.000212132 |
| Normalized OD Score: sc h | 0.0643±0.000393879 |
| Z-Score: | -38.5351±1.80893 |
| p-Value: | 0 |
| Z-Factor: | 0.888106 |
| Fitness Defect: | INF |
| Bioactivity Statement: | Toxic |
| ps |
| DBLink | Rows returned: 43 | << Back 1 2 3 4 5 6 7 8 Next >> |
| 482159 | (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,4S,5S)-3-[(3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5 -[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-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-tetradecahydropicene-4a-ca rboxylic acid |
| 482160 | (4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[(2S,4S,5S)-3-[(3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[( 2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-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-carboxylic acid |
| 482163 | (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R )-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexame thyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 482164 | (4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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-tetradecahydropicene-4a-carboxylic acid |
| 494511 | 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-hep tamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 3085005 | (6aS)-10-[(2R,3R,4S,5R,6R)-3-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5 -trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)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-carboxylic acid |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 15543 | Additional Members: 5 | Rows returned: 2 |
| SPE01504059 | 0.438461538461538 |
| LAT001H04 | 0 |
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