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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 1 2 3 4 5 6 7 8 9 10  Next >> [41]
Species: 4896
Condition: MT1181-W303mata
Replicates: 2
Raw OD Value: r im 0.2443±0.0257387
Normalized OD Score: sc h 0.5937±0.0736413
Z-Score: -4.1378±0.784069
p-Value: 0.000170966
Z-Factor: -0.156129
Fitness Defect: 8.674
Bioactivity Statement: Toxic
Experimental Conditions
Library:Spectrum
Plate Number and Position:6|C11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.10 Celcius
Date:2005-12-14 YYYY-MM-DD
Plate CH Control (+):0.442±0.01796
Plate DMSO Control (-):0.38835±0.03811
Plate Z-Factor:-2.1178
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DBLink | Rows returned: 709[1] << Back 101 102 103 104 105 106 107 108 109 110  Next >> [119]
6559458 methyl
(4S)-4-[(3R,5S,8R,9R,10R,12S,13S,14S,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1
5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
6559460 methyl
(4S)-4-[(5S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro
cyclopenta[a]phenanthren-17-yl]pentanoate
6567531 methyl 9-[(2S)-oxiran-2-yl]nonanoate
6576626 methyl
(4S)-4-[(3S,5R,8S,9S,10R,12R,13S,14R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,1
7-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
6710663 methyl
4-[(3R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]pentanoate
6713703 methyl
(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetrade
cahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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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