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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 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 >> 
6325977 (4aS,6bR,10S,12aS)-10-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S,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-tetradeca
hydropicene-4a-carboxylic acid
6325978 (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymet
hyl)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,10,11,1
2,13,14b-tetradecahydropicene-4a-carboxylic acid
6326156 (4aS,6aS,6aS,6bR,8aR,10R,11S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4
S,5R,6R)-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-tetradecahydropicene-4a-carboxylic acid
6453932 (4aS,6aS,6aS,6bR,10S,12aS,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-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
6708710 (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-4,5-dihydroxy-3-[(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-t
etradecahydropicene-4a-carboxylic acid
10011057 (6aS,9R)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)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

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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