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COCONUT Compound

SYRINGALDEHYDE

CNP0113041.0 · C9H10O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameSYRINGALDEHYDE
IUPAC Name4-hydroxy-3,5-dimethoxy-benzaldehyde
COCONUT IDCNP0113041.0
CAS134-96-3
InChIKeyKCDXJAYRVLXPFO-UHFFFAOYSA-N
InChIInChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
SMILESCOC1=CC(C=O)=CC(OC)=C1O

Properties

Molecular FormulaC9H10O4
Molecular Weight182.17
Exact Mass182.05791
Log P (ALogP)1.22
TPSA55.76
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.71
NP-likeness0.71

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassMethoxyphenols

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT
Piper solmsianum as “Piper solmsianum” in COCONUT

References (143)

  1. 10.1002/CBDV.200900326
  2. 10.1002/CBDV.200900418
  3. 10.1002/CHIN.200533256
  4. 10.1002/JCCS.199900010
  5. 10.1002/JCCS.200000074
  6. 10.1002/JCCS.200200019
  7. 10.1002/JCCS.200300178
  8. 10.1002/JCCS.200500117
  9. 10.1002/JCCS.200700112
  10. 10.1002/jccs.200000074
  11. 10.1007/978-1-4020-4585-1_2417
  12. 10.1007/S10600-008-0003-2
  13. 10.1007/S10600-010-9463-2
  14. 10.1007/S10600-010-9591-8
  15. 10.1007/S10600-011-9885-5
  16. 10.1007/S11101-023-09858-Z
  17. 10.1007/S11418-008-0248-X
  18. 10.1016/0031-9422(73)80047-0
  19. 10.1016/0031-9422(81)85100-X
  20. 10.1016/0031-9422(88)80758-1
  21. 10.1016/0031-9422(88)83034-6
  22. 10.1016/0031-9422(91)85032-U
  23. 10.1016/0031-9422(93)85036-Q
  24. 10.1016/0031-9422(94)00943-N
  25. 10.1016/0031-9422(95)00072-F
  26. 10.1016/0031-9422(95)00248-6
  27. 10.1016/0031-9422(95)00499-8
  28. 10.1016/0031-9422(95)00930-2
  29. 10.1016/0031-9422(96)00212-9
  30. 10.1016/J.BMC.2003.11.017
  31. 10.1016/J.BMC.2008.09.023
  32. 10.1016/J.BMCL.2009.08.002
  33. 10.1016/J.FITOTE.2011.09.018
  34. 10.1016/J.FITOTE.2011.10.014
  35. 10.1016/J.FITOTE.2011.11.015
  36. 10.1016/J.FOODCHEM.2006.01.045
  37. 10.1016/J.FOODCHEM.2010.09.069
  38. 10.1016/J.PHYTOCHEM.2003.12.009
  39. 10.1016/J.PHYTOCHEM.2007.12.013
  40. 10.1016/J.PHYTOCHEM.2008.05.012

Showing 40 of 143. See all references on COCONUT.

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.