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Compound InformationSONAR Target prediction
Name:

NERIIFOLIN

Unique Identifier:SPE01501136
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:489.324 g/mol
X log p:0.998  (online calculus)
Lipinksi Failures0
TPSA53.99
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:8
Rotatable Bond Count:4
Canonical Smiles:COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3COC(=O)C=3)C2)C1O
Source:Thevetia spp
Reference:Arch Pharm 302: 538 (1969)
Therapeutics:cardiotonic, antineoplastic

Found: 192 nonactive as graph: single | with analogs 1 2 3 4 5 6 7 8 9 10  Next >> [192]
Species: 4932
Condition: AAT2
Replicates: 2
Raw OD Value: r im 0.7292±0.00898026
Normalized OD Score: sc h 0.9995±0.0107069
Z-Score: -0.0340±0.569616
p-Value: 0.687282
Z-Factor: -18.9254
Fitness Defect: 0.375
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:6|F4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.80 Celcius
Date:2008-04-08 YYYY-MM-DD
Plate CH Control (+):0.04005±0.00053
Plate DMSO Control (-):0.715775±0.02450
Plate Z-Factor:0.9275
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DBLink | Rows returned: 291 2 3 4 5 Next >> 
4457 4-[3-(3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,1
5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
10070 4-[(3S,5R,10S,13R,14S,17S)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-10,13-di
methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
10573 4-[(3R,5R,10S,13R,14S,17S)-3-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-11,14-dihydroxy-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
10575 4-[(3S,5S,10R,13R,14S,17S)-3-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5,14-dihydroxy-10,1
3-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
12627 4-[(1R,3R,5R,10S,13R,14S,17S)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-1,14-dihydroxy-1
0,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-
one
23292 4-[(3S,5R,10R,13R,14S,17S)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-10-(hydr
oxymethyl)-13-methyl-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: 91 2 Next >> 
SPE00100698 0.9135
SPE01503994 0.9135
SPE01501205 0.9231
SPE01501113 0.9412
SPE01500246 0.9495
SPE01500247 0.9495

active | Cluster 12609 | Additional Members: 16 | Rows returned: 4
SPE01500246 0.472222222222222
SPE00100568 0.432432432432432
SPE00100291 0.344444444444444
SPE00100588 0.239130434782609

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