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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 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: AAT2
Replicates: 2
Raw OD Value: r im 0.6552±0.036911
Normalized OD Score: sc h 0.8988±0.0322045
Z-Score: -5.3568±1.5922
p-Value: 0.0000116382
Z-Factor: -0.603167
Fitness Defect: 11.3612
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:14|B10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.80 Celcius
Date:2008-04-08 YYYY-MM-DD
Plate CH Control (+):0.040175±0.00071
Plate DMSO Control (-):0.709125±0.01603
Plate Z-Factor:0.9318
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DBLink | Rows returned: 77<< Back 1 2 3 4 5 6 7 8 9 10  Next >> 
7067342 (2S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8
a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
7067343 (2S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8
a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
7067344 (2S,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8
a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
7067345 (2S,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8
a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
7067346 (2S,4aR,6aR,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8
a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
7067347 (2S,4aR,6aR,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8
a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

internal high similarity DBLink | Rows returned: 13<< Back 1 2 3 Next >> 
NRB 04205 0.9565
NRB 03896 0.9565
NRB 03833 0.9565
NRB 03703 0.9565
NRB 03676 0.9565
NRB 03850 0.9565

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

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