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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 2 3 4 5 6 7 8 9 10  Next >> [32]
Species: 4932
Condition: SPE01504059
Replicates: 2
Raw OD Value: r im 0.4534±0
Normalized OD Score: sc h 0.6361±0
Z-Score: -7.0030±0
p-Value: 0.00000000000250476
Z-Factor: 0.827305
Fitness Defect: 26.7128
Bioactivity Statement: Active
Experimental Conditions
Library:SpectrumTMP
Plate Number and Position:2|G3
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:0.00 Celcius
Date:2006-08-13 YYYY-MM-DD
Plate CH Control (+):0.04275±0.00107
Plate DMSO Control (-):0.74975±0.01585
Plate Z-Factor:0.9285
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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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