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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 11 12 13 14 15 16 17 18 19 20  Next >> [41]
Species: 4932
Condition: BY4741-2nd
Replicates: 2
Raw OD Value: r im 0.7072±0
Normalized OD Score: sc h 0.8997±0
Z-Score: -4.0518±0
p-Value: 0.0000508152
Z-Factor: -0.640497
Fitness Defect: 9.8873
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:9|E6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.00 Celcius
Date:2008-02-08 YYYY-MM-DD
Plate CH Control (+):0.04015±0.00045
Plate DMSO Control (-):0.688725±0.00800
Plate Z-Factor:0.9568
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DBLink | Rows returned: 709[1] << Back 91 92 93 94 95 96 97 98 99 100  Next >> [119]
642269 methyl (2R)-2,4,4,6-tetramethylheptanoate
642280 methyl (3R)-3,7-dimethyl-6-oxo-octanoate
642282 methyl (2R)-2-methyl-6-oxo-heptanoate
642998 methyl 4-propylcyclohexane-1-carboxylate
736111 methyl 2-[(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
736112 methyl 2-[(1R,3R)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate

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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