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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 << Back 1 2 3 4 5 Next >> 
Species: 4932
Condition: pdr24h
Replicates: 2
Raw OD Value: r im 0.0415±0.000424264
Normalized OD Score: sc h 0.0573±0.000708246
Z-Score: -40.4139±0.98894
p-Value: 0
Z-Factor: -0.216131
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:27.10 Celcius
Date:2007-03-08 YYYY-MM-DD
Plate CH Control (+):0.040225±0.00178
Plate DMSO Control (-):0.6901999999999999±0.23283
Plate Z-Factor:-0.0802
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DBLink | Rows returned: 78<< Back 11 12 13
11672203 (4aS,6aS,6bR,9S,10S,12aS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,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-tetradecahydropicene-4a-carboxylic acid
11700570 (4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydr
oxy-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
11721916 (6bS,12aS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,1
1,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
11803298 (4aS,6aR,6aS,6bR,9S,10S,12aS,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,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
11803368 (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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
11803953 (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxyme
thyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-tri
hydroxy-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-tetradecahydropi
cene-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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