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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 191 192 193 194 195 196 197 198 199 200  Next >> [205]
Species: 4932
Condition: WHI5
Replicates: 2
Raw OD Value: r im 0.6987±0.00509117
Normalized OD Score: sc h 1.0317±0.00242937
Z-Score: 1.3414±0.098652
p-Value: 0.180863
Z-Factor: -0.921416
Fitness Defect: 1.71
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:16|B9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.90 Celcius
Date:2008-09-16 YYYY-MM-DD
Plate CH Control (+):0.042300000000000004±0.00093
Plate DMSO Control (-):0.6771750000000001±0.01486
Plate Z-Factor:0.9273
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DBLink | Rows returned: 151 2 3 Next >> 
94203 methyl
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,1
6,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
102366 methyl
(4R)-4-[(5S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tet
radecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
191183 methyl
(4R)-4-[(3S,5R,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
277782 methyl
4-(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)pentanoate
279055 methyl
8,9-bis(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-
1-carboxylate
632807 methyl
4-(3-hydroxy-7-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

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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