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Compound InformationSONAR Target prediction
Name:

METHYL DEOXYCHOLATE

Unique Identifier:SPE00270051
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:364.265 g/mol
X log p:-0.0670000000000001  (online calculus)
Lipinksi Failures0
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:5
Canonical Smiles:COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
Class:sterol
Source:rabbit bile & feces
Reference:Helv Chim Acta 25:797 (1942); J Biol Chem 238: 3846 (1963)
Generic_name:METHYL NONANOATE (ESTER)
Chemical_iupac_name:METHYL NONANOATE (ESTER)
Drug_type:Experimental
Drugbank_id:EXPT02376
Drug_category:Neutrophil Gelatinase inhibitor
Organisms_affected:-1

Found: 41 active | as graph: single | with analogs [1] << Back 31 32 33 34 35 36 37 38 39 40  Next >> [41]
Species: 4932
Condition: MKK1
Replicates: 2
Raw OD Value: r im 0.6805±0.00777817
Normalized OD Score: sc h 0.8143±0.00565325
Z-Score: -5.3082±0.455857
p-Value: 0.00000031741
Z-Factor: 0.364127
Fitness Defect: 14.9631
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:16|H3
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.10075±0.00921
Plate DMSO Control (-):0.9664999999999999±0.03207
Plate Z-Factor:0.8426
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DBLink | Rows returned: 709[1] << Back 111 112 113 114 115 116 117 118 119 Next >> [119]
7173421 methyl
(4S)-4-[(5S,8R,9R,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetra
decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
7173422 methyl
(4S)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetra
decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
7173424 methyl
(4S)-4-[(5S,8R,9S,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetra
decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
7173429 (3R,5S,8R,9R,10S,12S,13R,14S,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylate
7173430 (3R,5S,8R,9R,10S,12S,13R,14S,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylic acid
7173431 (3R,5S,8R,9R,10S,12S,13R,14R,17R)-17-[(2S)-4-methoxycarbonylbutan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6
,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-dicarboxylate

internal high similarity DBLink | Rows returned: 71 2 Next >> 
RJC 03996 0.9091
SPE01504910 0.9091
SB 01788 0.9677
SPE01500904 0.9677
BTB 15024 1.0000
FM 00119 1.0000

active | Cluster 2228 | Additional Members: 18 | Rows returned: 6
SPE01500835 0.309859154929578
SPE01500605 0.3
SPE01500837 0.3
Prest256 0.3
SPE01500906 0
Prest88 0

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