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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 71 72 73 74 75 76 77 78 79 80  Next >> [191]
Species: 4932
Condition: ROM2
Replicates: 2
Raw OD Value: r im 0.0416±0.000212132
Normalized OD Score: sc h 0.0622±0.00107121
Z-Score: -41.3468±1.46046
p-Value: 0
Z-Factor: 0.789993
Fitness Defect: INF
Bioactivity Statement: Toxic
Experimental Conditions
Library:Spectrum
Plate Number and Position:6|C4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.00 Celcius
Date:2007-11-21 YYYY-MM-DD
Plate CH Control (+):0.040225±0.00034
Plate DMSO Control (-):0.649725±0.04237
Plate Z-Factor:0.7790
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DBLink | Rows returned: 43<< Back 1 2 3 4 5 6 7 8 Next >> 
5317034 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]ox
y-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
5319907 10-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]ox
y-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
5320279 (4aS,6bR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-tri
hydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetrade
cahydropicene-4a-carboxylic acid
6324903 (6bR,9R,10S,12aR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,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
6325134 (4aS,6bR,10S,12aS,14bR)-10-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-ox
an-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-tetradecahyd
ropicene-4a-carboxylic acid
6325333 (4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-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-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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