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Compound InformationSONAR Target prediction
Name:

GAMBOGIC ACID

Unique Identifier:SPE00200007
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:584.402 g/mol
X log p:10.109  (online calculus)
Lipinksi Failures1
TPSA78.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:8
Rotatable Bond Count:8
Canonical Smiles:CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(O)c2C=C1)C(=O)C5(C
C=C(C)C(O)=O)OC6(C)C
Class:xanthone
Source:Garcinia morella, G hanburyii
Reference:Tetrahedron 21: 1453 (1965); J Chem Soc(C) 1966:772; Tet Lett 1967:4201;
Phytochemistry 41,: 815 (1996)
Therapeutics:antiinflammatory, cytotoxic, inhibits HeLa cells in vitro; LD50(rat) 88 mg/kg ip

Found: 125 active | as graph: single | with analogs [1] << Back 91 92 93 94 95 96 97 98 99 100  Next >> [125]
Species: 4932
Condition: MT2481-pdr1pdr3-2nd
Replicates: 2
Raw OD Value: r im 0.1546±0.00678822
Normalized OD Score: sc h 0.3062±0.00918247
Z-Score: -28.9872±1.04476
p-Value: 0
Z-Factor: 0.333745
Fitness Defect: INF
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:14|A11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.10 Celcius
Date:2008-08-22 YYYY-MM-DD
Plate CH Control (+):0.039825±0.00098
Plate DMSO Control (-):0.55755±0.01263
Plate Z-Factor:0.9183
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DBLink | Rows returned: 81 2 Next >> 
3451
392792
442595
5281632
5353639
5380091

internal high similarity DBLink | Rows returned: 4
SPE00201524 0.9387
SPE00201522 0.9660
SPE10100009 0.9664
SPE00201539 0.9769

nonactive | Cluster 84 | Additional Members: 8 | Rows returned: 6
SPE00201538 0.612403100775194
SPE00201540 0.410714285714286
SPE00201524 0.339449541284404
SPE00201539 0.333333333333333
SPE00210746 0.26605504587156
SPE00201522 0.104166666666667

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