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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
Species: 4932
Condition: wt24h
Replicates: 2
Raw OD Value: r im 0.0408±0.00106066
Normalized OD Score: sc h 0.0502±0.00125349
Z-Score: -42.6923±9.03184
p-Value: 0
Z-Factor: 0.949566
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:25.50 Celcius
Date:2007-02-28 YYYY-MM-DD
Plate CH Control (+):0.039599999999999996±0.00150
Plate DMSO Control (-):0.79905±0.01174
Plate Z-Factor:0.9475
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DBLink | Rows returned: 78<< Back 11 12 13 Next >> 
11377679 (1S,2R,4aS,6aS,6bR,12aS)-10-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-tri
hydroxyoxan-2-yl]oxy-oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tet
radecahydro-1H-picene-4a-carboxylic acid
11399996 n/a
11400145 (4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1
,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
11456898 (4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxy
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
11491280 (4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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-hexa
methyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
11556805 (4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,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

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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