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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 21 22 23 24 25 26 27 28 29 30  Next >> [41]
Species: 4932
Condition: CHS7
Replicates: 2
Raw OD Value: r im 0.4717±0.0362746
Normalized OD Score: sc h 0.8188±0.0234863
Z-Score: -5.7931±0.281013
p-Value: 0.0000000121099
Z-Factor: 0.304141
Fitness Defect: 18.2292
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:9|E6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.80 Celcius
Date:2008-02-21 YYYY-MM-DD
Plate CH Control (+):0.040325±0.00089
Plate DMSO Control (-):0.5615749999999999±0.01027
Plate Z-Factor:0.9362
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DBLink | Rows returned: 709[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [119]
84291 methyl 2,2-dimethyloctanoate
86494 methyl 2-(3-acetyl-2,2-dimethyl-cyclobutyl)acetate
88467 7-methoxy-7-oxo-heptanoic acid
88651 methyl 3-cyclohexylpropanoate
89248 methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
90846 methyl 3-(3,3-dimethylnorbornan-2-yl)propanoate

internal high similarity DBLink | Rows returned: 72 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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