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Compound InformationSONAR Target prediction
Name:

alpha-HYDROXYDEOXYCHOLIC ACID

Unique Identifier:SPE00270049
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:353.262 g/mol
X log p:-0.402  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:4
Canonical Smiles:CC(CCC(O)=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C
Class:sterol
Source:pig bile
Reference:J Chem Soc 1990: 1

Found: 205 nonactive as graph: single | with analogs [1] << Back 171 172 173 174 175 176 177 178 179 180  Next >> [205]
Species: 4932
Condition: STO1
Replicates: 2
Raw OD Value: r im 0.5759±0.0431335
Normalized OD Score: sc h 0.9777±0.0205219
Z-Score: -0.7865±0.716662
p-Value: 0.4878
Z-Factor: -5.80292
Fitness Defect: 0.7178
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:13|A3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.20 Celcius
Date:2007-12-06 YYYY-MM-DD
Plate CH Control (+):0.041475±0.00024
Plate DMSO Control (-):0.55315±0.01927
Plate Z-Factor:0.8545
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DBLink | Rows returned: 272 3 4 5 Next >> 
6747 4-[(3R,6S)-3,6-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]pentanoic acid
129915 (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-
tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
189059 (4R)-4-[(3R,5R,6S,8R,9S,10S,12S,13R,14S,17R)-3,6,12-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]pentanoic acid
195384 (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,
17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
208141 sodium
(4R)-4-[(3R,5R,6S,10R,13R,17R)-3,6-dihydroxy-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
227030 (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid

internal high similarity DBLink | Rows returned: 352 3 4 5 6 Next >> 
JFD 01238 0.9091
SPE01500225 0.9091
SPE01500605 0.9091
SPE01500837 0.9091
SPE01500840 0.9091
NRB 01775 0.9130

active | Cluster 2228 | Additional Members: 18 | Rows returned: 72 Next >> 
SPE00270051 0.451219512195122
SPE01500835 0.309859154929578
SPE01500605 0.3
SPE01500837 0.3
Prest256 0.3
SPE01500906 0

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