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Compound InformationSONAR Target prediction
Name:

Asiaticoside

Unique Identifier:Prest1122
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C48H78O19
Molecular Weight:882.518 g/mol
X log p:-0.315  (online calculus)
Lipinksi Failures1
TPSA72.45
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:19
Rotatable Bond Count:10
Canonical Smiles:CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C)C(=O)OC1OC(
COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Found: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 913.0000±0
Normalized OD Score: sc h 1.0847±0
Z-Score: 1.9087±0
p-Value: 0.0563078
Z-Factor: -17.5876
Fitness Defect: 2.8769
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:13|C10
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.50 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):727.5±605.08760
Plate DMSO Control (-):773±261.27974
Plate Z-Factor:-83.4256
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DBLink | Rows returned: 421 2 3 4 5 6 7 Next >> 
73297 [(2S,3R,4S,5R,6R)-6-[[(3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy
-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl]
(4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,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,1
0,11,12,13,14b-tetradecahydropicene-4a-carboxylate
108062 [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxymethyl]-3,4
,5-trihydroxy-oxan-2-yl]
10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetrade
cahydro-1H-picene-4a-carboxylate
169187 [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydr
oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl]
(4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,1
2,13,14b-tetradecahydropicene-4a-carboxylate
171596 [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydr
oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl]
(4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-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-carboxylate
198141 [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
(4aS,6aS,6aS,6bR,10S,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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-1,3,4,5,6,6
a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
3009911 [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]
(4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-
yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)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-carboxylate

internal high similarity DBLink | Rows returned: 0

nonactive | Cluster 15543 | Additional Members: 5 | Rows returned: 3
SPE01504059 0.438461538461538
SPE01504018 0.252173913043478
SPE01504017 0

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