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COCONUT Compound

CNP0279382.1

CNP0279382.1 · C9H8O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0279382.1
CAS57194-69-1
InChIKeyKJPRLNWUNMBNBZ-DAXSKMNVSA-N
InChIInChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-
SMILESO=C/C=C\C1=CC=CC=C1

Properties

Molecular FormulaC9H8O
Molecular Weight132.16
Exact Mass132.05751
Log P (ALogP)1.90
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness0.81

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

Daucus carota as “Daucus carota” in COCONUT
Cinnamomum verum as “Cinnamomum verum” in COCONUT

References (8)

  1. 10.1016/J.CHROMA.2008.12.095
  2. 10.1016/j.chroma.2008.12.095
  3. 10.1021/JF00073A014
  4. 10.1021/JF071938F
  5. 10.1080/10412905.1991.9697916
  6. 10.1080/14786410500182037
  7. 10.1088/1752-7155/8/1/014001
  8. 10.1142/S0192415X06004041

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.