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COCONUT Compound

Aspidinol

CNP0136428.0 · C12H16O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameAspidinol
IUPAC Name1-(2,6-dihydroxy-4-methoxy-3-methyl-phenyl)butan-1-one
COCONUT IDCNP0136428.0
CAS519-40-4
InChIKeyGJRJTYFSORWKBE-UHFFFAOYSA-N
InChIInChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3
SMILESCCCC(=O)C1=C(O)C=C(OC)C(C)=C1O

Properties

Molecular FormulaC12H16O4
Molecular Weight224.26
Exact Mass224.10486
Log P (ALogP)2.40
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.77
NP-likeness1.31

Classification

NP PathwayPolyketides
NP SuperclassPhloroglucinols
NP ClassAcyl phloroglucinols
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (15)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/food.19880321030
  3. 10.1016/0031-9422(91)83198-T
  4. 10.1016/J.BMCL.2006.07.018
  5. 10.1016/J.FOODCHEM.2019.125649
  6. 10.1016/J.SAJB.2012.05.007
  7. 10.1016/S0031-9422(97)01003-0
  8. 10.1016/S0254-6299(15)30189-7
  9. 10.1016/j.bmcl.2006.07.018
  10. 10.1021/NP0496688
  11. 10.1055/S-0028-1100249
  12. 10.1111/J.2042-7158.1961.TB11865.X
  13. 10.1111/j.2042-7158.1970.tb08551.x
  14. 10.1139/b71-222
  15. 10.1248/CPB.48.1190

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.