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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 11 12 13 14 15 16 17 18 19 20  Next >> [24]
Species: 4932
Condition: SSE1
Replicates: 2
Raw OD Value: r im 0.4942±0.0233345
Normalized OD Score: sc h 1.1721±0.00220856
Z-Score: 4.6239±0.331868
p-Value: 0.00000627752
Z-Factor: 0.207496
Fitness Defect: 11.9785
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:2008-05-01 YYYY-MM-DD
Plate CH Control (+):0.041625±0.00059
Plate DMSO Control (-):0.400525±0.01705
Plate Z-Factor:0.8410
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DBLink | Rows returned: 77<< Back 11 12 13
7314296 (1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-4-oxo-1-cyclohex-2-enyl]-1,2,
3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
11627011 azanium
10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-
carboxylate
11751767 (2S,4aS,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,1
4b-dodecahydro-1H-picene-2-carboxylic acid
12193680 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10
,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
15958448 n/a

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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