|
Menu

COCONUT Compound

Homovanillyl alcohol

CNP0423217.0 · C9H12O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameHomovanillyl alcohol
IUPAC Name4-(2-hydroxyethyl)-2-methoxy-phenol
COCONUT IDCNP0423217.0
CAS2380-78-1
InChIKeyXHUBSJRBOQIZNI-UHFFFAOYSA-N
InChIInChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
SMILESCOC1=CC(CCO)=CC=C1O

Properties

Molecular FormulaC9H12O3
Molecular Weight168.19
Exact Mass168.07864
Log P (ALogP)0.94
TPSA49.69
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.71
NP-likeness0.98

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylethanoids (C6-C2)
NP ClassPhenylethanoids
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassMethoxyphenols

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (12)

  1. 10.1007/BF00630592
  2. 10.1016/0031-9422(90)80140-C
  3. 10.1016/j.fitote.2013.04.005
  4. 10.1017/S000711451000526X
  5. 10.1021/JF00116A072
  6. 10.1021/JF0210730
  7. 10.1021/JF061599A
  8. 10.1021/NP50064A024
  9. 10.1248/CPB.29.2391
  10. 10.1248/CPB.31.2262
  11. 10.1248/CPB.53.1416
  12. 10.1515/hf.2002.024

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.