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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 41 42 43 44 45 46 47 48 49 50  Next >> [114]
Species: 4932
Condition: HXT1
Replicates: 2
Raw OD Value: r im 0.7082±0.0179605
Normalized OD Score: sc h 0.9956±0.0181445
Z-Score: -0.2205±0.951646
p-Value: 0.511306
Z-Factor: -182.728
Fitness Defect: 0.6708
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:5|G4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.40 Celcius
Date:2007-11-27 YYYY-MM-DD
Plate CH Control (+):0.0411±0.00090
Plate DMSO Control (-):0.6958249999999999±0.02214
Plate Z-Factor:0.8873
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DBLink | Rows returned: 42<< Back 1 2 3 4 5 6 7
6708712 [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-4,5-dihydroxy-3-[(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,10,11,12,13,14b-t
etradecahydropicene-4a-carboxylate
6713990 [(2S,4R,5R)-6-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyl-oxan-
2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl]
(1S,2R,6aS,6aS,6bR,9R,10R,11R,12aR,14bR)-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-tetradecahydro-1H-picene-4a-carboxylate
10975205 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,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]
(4aS,6aR,6aS,6bR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy
-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
15958507 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymeth
yl]oxan-2-yl]
(4aS,6aS,6bR,10S,12aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
15958508 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymeth
yl]oxan-2-yl]
(4aS,6aS,6bR,10S,12aS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydro
xy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6
a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
15958509 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymeth
yl]oxan-2-yl]
(4aS,6aS,6bR,10S,12aS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydro
xy-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-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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