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Compound InformationSONAR 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 Failures1
TPSA53.99
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 171 172 173 174 175 176 177 178 179 180  Next >> [191]
Species: 4932
Condition: SSB2
Replicates: 2
Raw OD Value: r im 0.0397±0.0000707107
Normalized OD Score: sc h 0.0578±0.000155154
Z-Score: -51.7554±0.0988073
p-Value: 0
Z-Factor: 0.923504
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:2008-05-29 YYYY-MM-DD
Plate CH Control (+):0.04065±0.00055
Plate DMSO Control (-):0.678525±0.01616
Plate Z-Factor:0.9202
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DBLink | Rows returned: 431 2 3 4 5 6 7 8 Next >> 
73129 (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[(
2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymet
hyl]oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-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-carboxylic acid
73130 (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6R)-4,5-dih
ydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]o
xy-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-he
xamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
73296 (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydr
oxy-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,7,8,8
a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
159898 (4aS,6aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,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-hexamethyl-1,3,4,5,6,6a,7,8,
8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
174742 (4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-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-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
267360 10-[4,5-dihydroxy-3-(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

nonactive | Cluster 15543 | Additional Members: 5 | Rows returned: 3
Prest1122 0.5234375
SPE01504059 0.438461538461538
SPE01504018 0.252173913043478

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