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COCONUT Compound

Paradol

CNP0299705.0 · C17H26O3 · View on COCONUT ↗

2D Structure

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Identifiers

NameParadol
IUPAC Name1-(4-hydroxy-3-methoxy-phenyl)decan-3-one
COCONUT IDCNP0299705.0
CAS27113-22-0
InChIKeyCZNLTCTYLMYLHL-UHFFFAOYSA-N
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
SMILESCCCCCCCC(=O)CCC1=CC=C(O)C(OC)=C1

Properties

Molecular FormulaC17H26O3
Molecular Weight278.39
Exact Mass278.18819
Log P (ALogP)4.26
TPSA46.53
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds10
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness0.98

Classification

NP PathwayPolyketides
NP SuperclassAromatic polyketides
NP ClassCatechols with side chains
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassMethoxyphenols

Reported in GR-MAPs Plants

Papaver somniferum as “Papaver somniferum” in COCONUT
Rauvolfia serpentina as “Rauvolfia serpentina” in COCONUT

References (11)

  1. 10.1016/0031-9422(91)80085-F
  2. 10.1016/0031-9422(95)00154-Y
  3. 10.1016/J.PHYTOCHEM.2004.03.007
  4. 10.1016/J.PHYTOCHEM.2004.06.008
  5. 10.1016/S0031-9422(02)00618-0
  6. 10.1021/JF9027443
  7. 10.1021/np300375t
  8. 10.1076/PHBI.34.1.64.13172
  9. 10.1248/YAKUSHI1947.112.9_645
  10. 10.1248/YAKUSHI1947.94.6_735
  11. 10.3390/pr10040691

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.