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Compound InformationSONAR Target prediction
Name:

Sapindoside A

Unique Identifier:LAT001H04
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C41H66O12
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

Found: 5 active as graph: single | with analogs 1 2 3 4 5 Next >> 
Species: 4932
Condition: pdr18h
Replicates: 2
Raw OD Value: r im 0.0424±0.0000707107
Normalized OD Score: sc h 0.0682±0.000925519
Z-Score: -26.2110±2.00728
p-Value: 0
Z-Factor: -0.226402
Fitness Defect: INF
Bioactivity Statement: Toxic
Experimental Conditions
Library:LATCA
Plate Number and Position:1|H4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.90 Celcius
Date:2007-03-08 YYYY-MM-DD
Plate CH Control (+):0.040175±0.00183
Plate DMSO Control (-):0.629975±0.20881
Plate Z-Factor:-0.0737
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DBLink | Rows returned: 78<< Back 1 2 3 4 5 6 7 8 9 10  Next >> 
3439408 10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[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
3593357 10-[3,4-dihydroxy-5-(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
3832176 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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
4483255 10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-11-
hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydrop
icene-4a-carboxylic acid
4483449 10-[4,5-dihydroxy-3-(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
5315961 (10S)-10-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4S
,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]oxy-4,5-di
hydroxy-oxan-2-yl]oxy-3,4-dihydroxy-6-methyl-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: 1
SPE01504017 1.0000

active | Cluster 15543 | Additional Members: 5 | Rows returned: 2
SPE01504059 0.438461538461538
SPE01504017 0

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