| 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 111 112 113 114 115 116 117 118 119 120 Next >> [191] |
| Species: | 4932 |
| Condition: | DOA4 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.0387±0.000424264 |
| Normalized OD Score: sc h | 0.0606±0.000158575 |
| Z-Score: | -37.2853±0.965504 |
| p-Value: | 0 |
| Z-Factor: | 0.935757 |
| Fitness Defect: | INF |
| Bioactivity Statement: | Toxic |
| ps |
| DBLink | Rows returned: 43 | << Back 1 2 3 4 5 6 7 8 Next >> |
| 6325465 | (4aS,6bR,9R,10S,12aR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,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 -tetradecahydropicene-4a-carboxylic acid |
| 6325706 | 10-[(2R,3R,4S,5S)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2 R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dih ydroxy-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-te tradecahydropicene-4a-carboxylic acid |
| 6325755 | (4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymet hyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-tetradecah ydropicene-4a-carboxylic acid |
| 6325960 | (4aS,6aS,6bR,12aS)-10-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydrox yoxan-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-tetradeca hydropicene-4a-carboxylic acid |
| 6325961 | (4aS,6aS,6bR,12aS)-10-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihyd roxy-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,10,1 1,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| 6325964 | (4aS,6bR,9S,10S,12aR)-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-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-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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