Summary

IMPPAT Phytochemical identifier: IMPHY005715

Phytochemical name: Acetovanillone

Synonymous chemical names:
4-hydroxy-3-methoxyacetophenone, 4-hydroxy-3-methoxyacetophenone (apocyanin), 4-hydroxyl-3-methoxy-acetophenone, acetoguaiacone, acetovanillone, apocynin

External chemical identifiers:
CID:2214, ChEMBL:CHEMBL346919, ChEBI:2781, ZINC:ZINC000000162515, FDASRS:B6J7B9UDTR, SureChEMBL:SCHEMBL109514, MolPort-000-000-274

---

Chemical structure information

SMILES:
COc1cc(ccc1O)C(=O)C

InChI:
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

InChIKey:
DFYRUELUNQRZTB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))C=O)C

Functional groups:
cC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.373

---

Chemical structure download