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Compound InformationSONAR Target prediction
Name:

PERIPLOCYMARIN

Unique Identifier:SPE00100588
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C30H46O8
Molecular Weight:489.324 g/mol
X log p:0.451  (online calculus)
Lipinksi Failures0
TPSA53.99
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:8
Rotatable Bond Count:4
Canonical Smiles:COC1CC(OC(C)C1O)OC1CCC2(C)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1COC(=O)C=1
Source:ex Periploca graeca L., Asclepiadaceae
Reference:J Biol Chem 79: 519 (1928)

Found: 15 active | as graph: single | with analogs 1 2 3 4 5 6 7 8 9 10  Next >> 
Species: 4932
Condition: ARF1
Replicates: 2
Raw OD Value: r im 0.5958±0.0251023
Normalized OD Score: sc h 0.8883±0.0155936
Z-Score: -5.4102±0.773233
p-Value: 0.000000578242
Z-Factor: -1.31492
Fitness Defect: 14.3633
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:9|C7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.50 Celcius
Date:2007-10-02 YYYY-MM-DD
Plate CH Control (+):0.04212500000000001±0.00092
Plate DMSO Control (-):0.6622±0.03866
Plate Z-Factor:0.7899
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DBLink | Rows returned: 231 2 3 4 Next >> 
35730 4-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-10,13-dimeth
yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
36145 4-[(3S,5S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-10,13-di
methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
42996 4-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-10,13-dimeth
yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
53527 4-[(3S,5R,10S,11R,13R,14S,17S)-11,14-dihydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-10,
13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-on
e
57423 4-[(3S,5R,10S,11R,13R,14S,17S)-11,14-dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-10,
13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-on
e
120680 4-[(3S,5R,8R,9S,10S,11R,13R,14S,17S)-11,14-dihydroxy-3-[(4R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-y
l]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-f
uran-2-one

internal high similarity DBLink | Rows returned: 101 2 Next >> 
SPE01503994 0.9038
SPE01500986 0.9038
SPE01501205 0.9135
SPE00100698 0.9223
SPE01501113 0.9314
SPE01500246 0.9592

active | Cluster 12609 | Additional Members: 16 | Rows returned: 3
SPE01500246 0.472222222222222
SPE00100568 0.432432432432432
SPE00100291 0.344444444444444

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