Details of the Drug

General Information of Drug (ID: DMZC2BT)

Drug Name

SMEATHXANTHONE A

Synonyms

smeathxanthone A; CHEMBL480158; BDBM50325675; 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxy-xanthen-9-one

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)

396.4

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H24O6
IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one
Canonical SMILES: CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)/C)C
InChI: InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3/b13-7+
InChIKey: TWEXJIOSYZXWGT-NTUHNPAUSA-N

Cross-matching ID

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)

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.