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COCONUT Compound

Acetosyringone

CNP0179846.0 · C10H12O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameAcetosyringone
IUPAC Name1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone
COCONUT IDCNP0179846.0
CAS2478-38-8
InChIKeyOJOBTAOGJIWAGB-UHFFFAOYSA-N
InChIInChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
SMILESCOC1=CC(C(C)=O)=CC(OC)=C1O

Properties

Molecular FormulaC10H12O4
Molecular Weight196.20
Exact Mass196.07356
Log P (ALogP)1.61
TPSA55.76
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness0.47

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT

References (12)

  1. 10.1016/0031-9422(88)80195-X
  2. 10.1016/0304-3770(95)00504-8
  3. 10.1016/S0031-9422(00)94766-6
  4. 10.1016/S0031-9422(97)01118-7
  5. 10.1016/S0926-6690(00)00088-1
  6. 10.1016/j.fitote.2013.04.005
  7. 10.1021/NP010279C
  8. 10.1055/S-2006-959787
  9. 10.1080/09064710.2019.1603322
  10. 10.1248/BPB.22.1189
  11. 10.1248/CPB.38.2063
  12. 10.1248/CPB.39.2347

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.