Details of the Drug

General Information of Drug (ID: DM9TWR7)

Drug Name
DEHYDROZINGERONE
Synonyms
Dehydrozingerone; 1080-12-2; Feruloylmethane; 4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one; 4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one; Vanillalacetone; Dehydro(O)-paradol; MHSK; Dehydrogingerone; Vanylidenacetone; 3-BUTEN-2-ONE, 4-(4-HYDROXY-3-METHOXYPHENYL)-; (O)-Paradol, dehydro-; Vanillidene acetone; 3-Methoxy-4-hydroxybenzalacetone; (O)-Dehydroparadol; (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one; 4-Hydroxy-3-methoxystyryl methyl ketone; NSC 5316; NSC 4019; Vanillylidene acetone; UNII-8CJX5I27B7; Vanillylideneacetone
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): 0 Molecular Weight (mw) 192.21
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H12O3
IUPAC Name
(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
Canonical SMILES
CC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+
InChIKey
AFWKBSMFXWNGRE-ONEGZZNKSA-N
Cross-matching ID
PubChem CID
5354238
ChEBI ID
CHEMBL106509
CAS Number
1080-12-2
TTD ID
D05GRI
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Amyloid beta A4 protein (APP) TTE4KHA A4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Amyloid beta A4 protein (APP) DTT APP 1.60E-02 -0.07 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Curcumin and dehydrozingerone derivatives: synthesis, radiolabeling, and evaluation for beta-amyloid plaque imaging. J Med Chem. 2006 Oct 5;49(20):6111-9.