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Compound InformationSONAR Target prediction
Name:

HEDERACOSIDE C

Unique Identifier:SPE01504018
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C59H96O26
Molecular Weight:1124.62 g/mol
X log p:-1.011  (online calculus)
Lipinksi Failures2
TPSA109.37
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:26
Rotatable Bond Count:14
Canonical Smiles:CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(
O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2C
O)C(O)C(O)C1O
Source:ex Hedera helix
Reference:(structure tentative)

Found: 114 nonactive as graph: single | with analogs [1] << Back 61 62 63 64 65 66 67 68 69 70  Next >> [114]
Species: 4932
Condition: PPH21
Replicates: 2
Raw OD Value: r im 0.7650±0.00629325
Normalized OD Score: sc h 1.0181±0.00155907
Z-Score: 0.6509±0.0471128
p-Value: 0.51534
Z-Factor: -3.056
Fitness Defect: 0.6629
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:5|G4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.70 Celcius
Date:2006-05-16 YYYY-MM-DD
Plate CH Control (+):0.038425±0.00211
Plate DMSO Control (-):0.76045±0.02983
Plate Z-Factor:0.8809
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DBLink | Rows returned: 42<< Back 1 2 3 4 5 6 7 Next >> 
6324904 [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,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,6bR,9R,10S,12aR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxa
n-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
6324938 [(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,
5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ox
ymethyl]-3,4,5-trihydroxy-oxan-2-yl]
(10S)-10-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3,4-di
hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-m
ethyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-y
l]oxy-4,5-dihydroxy-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-carboxylate
6325131 [(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,6bR,10S,12aS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5S,6S)-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-tetradecahydropic
ene-4a-carboxylate
6325133 [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,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,6bR,10S,12aS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S
,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptame
thyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
6325141 [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydr
oxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl]
10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-car
boxylate
6325254 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
(4aS,6aS,6bR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5R,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-carboxylate

internal high similarity DBLink | Rows returned: 1
SPE01504059 0.9709

active | Cluster 15543 | Additional Members: 5 | Rows returned: 3
SPE01504059 0.438461538461538
SPE01504017 0
LAT001H04 0

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