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Compound InformationSONAR Target prediction
Name:

SODIUM DEHYDROCHOLATE

Unique Identifier:SPE01500225
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:392.251 g/mol
X log p:-1.652  (online calculus)
Lipinksi Failures0
TPSA91.34
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:4
Canonical Smiles:[Na+].[O-]C(=O)CCC(C)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O
Source:semisynthetic
Therapeutics:choleretic

Found: 204 nonactive | as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [204]
Species: 4932
Condition: BIM1
Replicates: 2
Raw OD Value: r im 0.6666±0.0106773
Normalized OD Score: sc h 1.0370±0.00658419
Z-Score: 1.9124±0.49252
p-Value: 0.0707752
Z-Factor: -2.95491
Fitness Defect: 2.6482
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:3|H2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.70 Celcius
Date:2008-06-24 YYYY-MM-DD
Plate CH Control (+):0.039775±0.00042
Plate DMSO Control (-):0.6597500000000001±0.03570
Plate Z-Factor:0.8265
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DBLink | Rows returned: 592 3 4 5 6 7 8 9 10 Next >> 
2974 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)p
entanoate
2975 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)p
entanoic acid
6674 (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoic acid
8957 sodium
4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)p
entanoate
94192 (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H
-cyclopenta[a]phenanthren-17-yl]pentanoic acid
111335 (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoate; magnesium(+2) cation

internal high similarity DBLink | Rows returned: 352 3 4 5 6 Next >> 
LOPAC 01140 0.9048
SPE01500840 0.9091
SPE01500837 0.9091
SPE01500605 0.9091
SPE00270049 0.9091
BTB 09776 0.9130

active | Cluster 7145 | Additional Members: 4 | Rows returned: 0

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