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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: DRS2
Replicates: 2
Raw OD Value: r im 0.6074±0.0162635
Normalized OD Score: sc h 0.8812±0.00481534
Z-Score: -5.1302±0.220472
p-Value: 0.00000038985
Z-Factor: 0.346787
Fitness Defect: 14.7575
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:14|B10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.30 Celcius
Date:2008-01-11 YYYY-MM-DD
Plate CH Control (+):0.041275±0.00068
Plate DMSO Control (-):0.6683±0.01413
Plate Z-Factor:0.9250
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DBLink | Rows returned: 77<< Back 1 2 3 4 5 6 7 8 9 10  Next >> 
6560142 (2S,4aS,6aS,6aS,6bS,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,
14b-dodecahydropicene-2-carboxylate
6560143 (2S,4aS,6aS,6aS,6bS,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,
14b-dodecahydropicene-2-carboxylic acid
6566062 (4S)-4-[(3S,5R,8R,10R,13S,14R,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
6566063 (4S)-4-[(3S,5R,8R,10R,13S,14R,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
6590344 (2S,4aS,6aS,6aS,6bS,8aR,10S,12aS,14bS)-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
6590345 (2S,4aS,6aS,6aS,6bS,8aR,10S,12aS,14bS)-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: 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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