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) |
Species: |
4932 |
Condition: |
PEP5 |
Replicates: |
2 |
Raw OD Value: r im |
0.0435±0.00120208 |
Normalized OD Score: sc h |
0.0636±0.00213656 |
Z-Score: |
-51.9276±1.04521 |
p-Value: |
0 |
Z-Factor: |
0.922463 |
Fitness Defect: |
INF |
Bioactivity Statement: |
Toxic |
Experimental Conditions | | Library: | SPECMTS3 | Plate Number and Position: | 22|G2 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 24.70 Celcius | Date: | 2008-08-14 YYYY-MM-DD | Plate CH Control (+): | 0.050375±0.00090 | Plate DMSO Control (-): | 0.6744999999999999±0.01481 | Plate Z-Factor: | 0.9082 |
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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 | |
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