Details of the Drug

General Information of Drug (ID: DMZ5AD8)

Drug Name

GARTANIN

Synonyms

Gartanin; 33390-42-0; 1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one; Gartinin; 9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-; CHEBI:5279; CHEMBL487992; 1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone; 1,3,5,8-TETRAHYDROXY-2,4-BIS(3-METHYL-2-BUTENYL)-9H-XANTHEN-9-ONE; Q-100408; 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one; AC1NQYRY; C10063; SCHEMBL1516414; DTXSID20187024; MolPort-023-221-573; ZINC5854400; BDBM50311743; NSC692946; AKOS016009589; NSC-692946; P165; AK111266

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)

396.4

Topological Polar Surface Area (xlogp)

5.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H24O6
IUPAC Name: 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C
InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
InChIKey: OJXQLGQIDIPMTE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5281633
ChEBI ID: CHEBI:5279
CAS Number: 33390-42-0
TTD ID: D0O8EB

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	Xanthones with neuraminidase inhibitory activity from the seedcases of Garcinia mangostana. Bioorg Med Chem. 2010 Sep 1;18(17):6258-64.
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.