Details of the Drug

General Information of Drug (ID: DMBL46A)

Drug Name

CUDRATRICUSXANTHONE

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): 0

Molecular Weight (mw)

398.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H26O6
IUPAC Name: 1,3,6,7-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one
Canonical SMILES: CC(=CCC1=C(C(=CC2=C1C(=O)C3C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)C
InChI: InChI=1S/C23H26O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,18,22,24-27H,1,8H2,2-5H3
InChIKey: RAIAMYMZPGRUDU-UHFFFAOYSA-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	Characteristic of neuraminidase inhibitory xanthones from Cudrania tricuspidata. Bioorg Med Chem. 2009 Apr 1;17(7):2744-50.