Details of the Drug

General Information of Drug (ID: DMOMG7S)

Drug Name

MACLURAXANTHONE

Synonyms

Macluraxanthone; 5848-14-6; NSC107228; 3-Hydroxyblancoxanthone; Spectrum_000523; SpecPlus_000294; CHEBI:6623; 12-(1,1-dimethylallyl)-5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one; MACLUROXANTHONE; NSC 107228; AC1NQYT1; Spectrum3_000165; Spectrum2_000431; Spectrum5_000191; Spectrum4_001486; C10076; KBioSS_001003; KBioGR_002091; BSPBio_001629; DivK1c_006390; SPBio_000442; SCHEMBL2546452; CHEMBL478960; KBio2_003571; KBio2_006139; KBio2_001003; KBio1_001334; KBio3_001129; DTXSID40207172; MolPort-001-736-557; ZINC5447704

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

394.4

Topological Polar Surface Area (xlogp)

5.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H22O6
IUPAC Name: 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Canonical SMILES: CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C
InChI: InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
InChIKey: XRVLGJCHUWXTDX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5281646
ChEBI ID: CHEBI:6623
CAS Number: 5848-14-6
TTD ID: D0U8AU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Neuraminidase (Influ NA)	TT50QJ3	NRAM_I33A0	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Characteristic of neuraminidase inhibitory xanthones from Cudrania tricuspidata. Bioorg Med Chem. 2009 Apr 1;17(7):2744-50.
2	Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
3	Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
6	US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
7	CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.