Details of the Drug

General Information of Drug (ID: DMBIV6M)

Drug Name

(E,E)-5-Hydroxy-1,7-diphenyl-4,6-heptadien-3-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): 0

Molecular Weight (mw)

278.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H18O2
IUPAC Name: (E)-1,7-diphenylhept-1-ene-3,5-dione
Canonical SMILES: C1=CC=C(C=C1)CCC(=O)CC(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C19H18O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13H,12,14-15H2/b13-11+
InChIKey: WKUKRFYTEUQNEF-ACCUITESSA-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	Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai. J Med Chem. 2010 Jan 28;53(2):778-86.