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Compound InformationSONAR Target prediction
Name:

CHOLIC ACID, METHYL ESTER

Unique Identifier:SPE01500904
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:381.272 g/mol
X log p:-0.698  (online calculus)
Lipinksi Failures0
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:5
Canonical Smiles:COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Class:sterol
Source:acid as primary bile constituent

Found: 205 nonactive as graph: single | with analogs [1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [205]
Species: 4932
Condition: DBP3
Replicates: 2
Raw OD Value: r im 0.7165±0.0106773
Normalized OD Score: sc h 1.0192±0.00163586
Z-Score: 0.9967±0.0478326
p-Value: 0.319184
Z-Factor: -3.38171
Fitness Defect: 1.142
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:6|C5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.80 Celcius
Date:2007-09-13 YYYY-MM-DD
Plate CH Control (+):0.040025000000000005±0.00267
Plate DMSO Control (-):0.6953±0.02774
Plate Z-Factor:0.8706
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DBLink | Rows returned: 15<< Back 1 2 3 Next >> 
632808 methyl
4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]p
henanthren-17-yl)pentanoate
632846 methyl
4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl)pentanoate
634377 methyl
6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl)-2-methyl-heptanoate
637626 methyl
(4S)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17S)-3,7,12-trihydroxy-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
2738132 methyl
4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecah
ydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
3444423 methyl
3-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phe
nanthren-17-yl)butanoate

internal high similarity DBLink | Rows returned: 101 2 Next >> 
BTB 14975 0.9118
JFD 02358 0.9118
BTBG 00226 0.9118
JFD 02357 0.9118
JFD 01004 0.9118
JFD 01973 0.9677

active | Cluster 10691 | Additional Members: 8 | Rows returned: 0
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