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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 21 22 23 24 25 26 27 28 29 30  Next >> [114]
Species: 4932
Condition: DBP3
Replicates: 2
Raw OD Value: r im 0.7126±0.00516188
Normalized OD Score: sc h 0.9847±0.00301782
Z-Score: -0.7922±0.127103
p-Value: 0.430134
Z-Factor: -33.1978
Fitness Defect: 0.8437
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:5|G4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.80 Celcius
Date:2007-09-13 YYYY-MM-DD
Plate CH Control (+):0.03995±0.00060
Plate DMSO Control (-):0.7067±0.03388
Plate Z-Factor:0.8180
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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: 1
SPE01504059 0.9709

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

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