Details of the Drug

General Information of Drug (ID: DMOWZUB)

Drug Name

MANGOSTANIN

Synonyms

9-Hydroxycalabaxanthone; Mangostanin; 35349-68-9; CHEMBL561643; Q-100424; 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one; AC1NUY37; SCHEMBL5617031; MolPort-029-887-080; ZINC13382495; BDBM50311741; AKOS032962410; W2653; 2H,6H-Pyrano[3,2-b]xanthen-6-one,5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-; 1,6-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-6'',6''-dimethylpyrano(2'',3'':3,2)xanthone

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

408.4

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H24O6
IUPAC Name: 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Canonical SMILES: CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C
InChI: InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5495929
CAS Number: 35349-68-9
TTD ID: D01WTQ

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.