Molecular Identity
Acetovanillone
1-(4-hydroxy-3-methoxyphenyl)ethanone
PubChem CID: 2214
Apocynin is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone.
2D Structure
Properties
C9H10O3
Molecular Formula
166.17
Molecular Weight
g/mol
166.0630
Exact Mass
Da
0.5
XLogP
Drug-like (Lipinski: < 5)
46.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
167
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Acetovanilloneapocynin498-02-24'-Hydroxy-3'-methoxyacetophenone1-(4-Hydroxy-3-methoxyphenyl)ethanoneAcetoguaiaconeApocynine4-Acetyl-2-methoxyphenolAcetoguaiaconEthanone, 1-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one4-Hydroxy-3-methoxyphenyl methyl ketoneB6J7B9UDTRNSC-209524DTXSID7060097
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Acetovanillone
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