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COCONUT Compound

CNP0555699.2

CNP0555699.2 · C11H14O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0555699.2
InChIKeyWNRFSDIWIBKOKJ-SNAWJCMRSA-N
InChIInChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4-7,12H,1-3H3/b5-4+
SMILESC/C=C/C1=CC(C)=C(O)C(OC)=C1

Properties

Molecular FormulaC11H14O2
Molecular Weight178.23
Exact Mass178.09938
Log P (ALogP)2.74
TPSA29.46
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness0.99

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (6)

  1. 10.1002/(SICI)1099-1026(199701)12:1<47::AID-FFJ610>3.0.CO;2-7
  2. 10.1002/CBDV.201300390
  3. 10.1016/J.PHYTOCHEM.2006.05.038
  4. 10.1021/JF60217A066
  5. 10.1673/031.011.15201
  6. 10.3390/MOLECULES18055684

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.