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Compound InformationSONAR Target prediction
Name:

18alpha-GLYCYRRHETINIC ACID

Unique Identifier:SPE01500989
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:425.327 g/mol
X log p:-0.225  (online calculus)
Lipinksi Failures0
TPSA34.14
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:1
Canonical Smiles:CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC21C)C(O)=O
Class:triterpene
Source:epimer of aglycone Glycyrrhiza glabra
Therapeutics:antiinflammatory

Found: 24 active | as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: ATP4
Replicates: 2
Raw OD Value: r im 0.5620±0.0411536
Normalized OD Score: sc h 0.8689±0.050821
Z-Score: -4.8296±1.57174
p-Value: 0.000100303
Z-Factor: -0.68175
Fitness Defect: 9.2073
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:14|B10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.80 Celcius
Date:2008-03-06 YYYY-MM-DD
Plate CH Control (+):0.040075±0.00079
Plate DMSO Control (-):0.625±0.01450
Plate Z-Factor:0.9246
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DBLink | Rows returned: 77<< Back 11 12 13 Next >> 
7099905 (4R)-4-[(3R,5S,8S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahyd
rocyclopenta[a]phenanthren-17-yl]pentanoic acid
7099906 (4S)-4-[(3R,5S,8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahyd
rocyclopenta[a]phenanthren-17-yl]pentanoate
7099907 (4S)-4-[(3R,5S,8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahyd
rocyclopenta[a]phenanthren-17-yl]pentanoic acid
7099908 (4R)-4-[(3R,5S,8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahyd
rocyclopenta[a]phenanthren-17-yl]pentanoate
7099909 (4R)-4-[(3R,5S,8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahyd
rocyclopenta[a]phenanthren-17-yl]pentanoic acid
7314289 (1S,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-4-oxo-1-cyclohex-2-enyl]-1,2,
3,3a,4,5,6,7-octahydroindene-4-carboxylate

internal high similarity DBLink | Rows returned: 132 3 Next >> 
BTBG 00247 0.9130
SPE01701060 0.9167
LOPAC 00951 0.9167
NRB 03662 0.9565
SPE00307023 0.9565
SB 01709 0.9565

active | Cluster 6100 | Additional Members: 5 | Rows returned: 1
SPE01500990 0

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