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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: PFK2
Replicates: 2
Raw OD Value: r im 0.3956±0.0147785
Normalized OD Score: sc h 0.8460±0.0141621
Z-Score: -4.9420±0.404049
p-Value: 0.00000169529
Z-Factor: -0.198059
Fitness Defect: 13.2877
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:9|E6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.00 Celcius
Date:2008-05-10 YYYY-MM-DD
Plate CH Control (+):0.040475±0.00057
Plate DMSO Control (-):0.47154999999999997±0.02136
Plate Z-Factor:0.8302
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DBLink | Rows returned: 709[1] << Back 51 52 53 54 55 56 57 58 59 60  Next >> [119]
550174 dimethyl 2,4-dimethyloctanedioate
550268 dimethyl 3,4,7,8-tetramethyldecanedioate
550304 methyl 1-methylcycloheptane-1-carboxylate
552051 methyl 7-methoxy-3,7-dimethyl-octanoate
552098 methyl 8-[2-(2-hexylcyclopropyl)cyclopropyl]octanoate
552099 methyl 14-(2-octylcyclopropyl)tetradecanoate

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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