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Compound InformationSONAR Target prediction
Name:

CHRYSANTHELLIN A

Unique Identifier:SPE01504059
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C58H94O25
Molecular Weight:1096.61 g/mol
X log p:-0.325999999999999  (online calculus)
Lipinksi Failures2
TPSA109.37
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:25
Rotatable Bond Count:12
Canonical Smiles:CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(O)CC34C)C(=O)OC3OCC(O
)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2(C)C)C(O)C(O)C1OC1OCC(
O)C(O)C1O
Source:ex saponin (sugar sequences tentative)

Found: 32 active | as graph: single | with analogs [1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [32]
Species: 4932
Condition: RVS167
Replicates: 2
Raw OD Value: r im 0.6733±0.00714178
Normalized OD Score: sc h 0.9185±0.00739857
Z-Score: -4.5435±0.57548
p-Value: 0.0000179948
Z-Factor: -0.550413
Fitness Defect: 10.9254
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:9|A9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.90 Celcius
Date:2007-11-14 YYYY-MM-DD
Plate CH Control (+):0.0408±0.00335
Plate DMSO Control (-):0.7210500000000001±0.02204
Plate Z-Factor:0.8773
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DBLink | Rows returned: 3
3990655 [3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydrox
y-oxan-2-yl]
10-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxy-oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-he
ptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
5317989 [(2R,3R,4S,5R)-3-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]
(10S)-10-[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-
yl]oxy-5-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-carboxylate
6708674 [(2S,3R,4R,5S)-3-[(3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyme
thyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]
(4aR,6aS,6bR,10S,12aS)-10-[(3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-
yl]oxy-oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetrade
cahydropicene-4a-carboxylate

internal high similarity DBLink | Rows returned: 1
SPE01504018 0.9709

active | Cluster 15543 | Additional Members: 5 | Rows returned: 2
SPE01504017 0
LAT001H04 0

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