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Compound InformationSONAR Target prediction
Name:

SAPINDOSIDE A

Unique Identifier:SPE01504017
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
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
Class:triterpene glycoside
Source:Anemone coronaria, Sapindus, Hedera, Astrantia spp; alpha-hederin
Reference:Annalen 726:125 (1969); Chem Nat Compd (Eng Trans) 6:213, 316, 380, 440 (1970);
8:468 (1972)

Found: 191 active | as graph: single | with analogs [1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [191]
Species: 4932
Condition: COT1
Replicates: 2
Raw OD Value: r im 0.0451±0.000989949
Normalized OD Score: sc h 0.0649±0.000983677
Z-Score: -48.4752±0.566521
p-Value: 0
Z-Factor: 0.889199
Fitness Defect: INF
Bioactivity Statement: Toxic
Experimental Conditions
Library:Spectrum
Plate Number and Position:6|C4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.60 Celcius
Date:2007-11-20 YYYY-MM-DD
Plate CH Control (+):0.0406±0.00108
Plate DMSO Control (-):0.6823250000000001±0.02284
Plate Z-Factor:0.8935
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DBLink | Rows returned: 43<< Back 1 2 3 4 5 6 7 8 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: 0

active | Cluster 15543 | Additional Members: 5 | Rows returned: 2
SPE01504059 0.438461538461538
LAT001H04 0

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