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COCONUT Compound

1-(2,4,5-trimethoxyphenyl)-1,2-propanedione

CNP0331721.0 · C12H14O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-(2,4,5-trimethoxyphenyl)-1,2-propanedione
IUPAC Name1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
COCONUT IDCNP0331721.0
CAS2020-84-0
InChIKeyUUZQHDNTPXKEID-UHFFFAOYSA-N
InChIInChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
SMILESCOC1=CC(OC)=C(C(=O)C(C)=O)C=C1OC

Properties

Molecular FormulaC12H14O5
Molecular Weight238.24
Exact Mass238.08412
Log P (ALogP)1.48
TPSA61.83
H-Bond Donors / Acceptors0 / 5
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness0.22

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassPhenylpropanes

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (6)

  1. 10.1016/J.LFS.2004.12.005
  2. 10.1016/S0031-9422(96)00401-3
  3. 10.1021/NP0401765
  4. 10.1021/np0401765
  5. 10.1021/np900793e
  6. 10.1248/CPB.39.3265

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.