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COCONUT Compound

CNP0390407.2

CNP0390407.2 · C9H8O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0390407.2
InChIKeyWBYWAXJHAXSJNI-SREVYHEPSA-N
InChIInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-
SMILESO=C(O)/C=C\C1=CC=CC=C1

Properties

Molecular FormulaC9H8O2
Molecular Weight148.16
Exact Mass148.05243
Log P (ALogP)1.78
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness0.40

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

Callicarpa macrophylla as “Callicarpa macrophylla” in COCONUT
Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (11)

  1. 10.1002/PCA.564
  2. 10.1007/BF02907824
  3. 10.1016/J.PHYTOCHEM.2007.03.007
  4. 10.1016/S0031-9422(00)81055-9
  5. 10.1055/S-2006-962093
  6. 10.1080/00021369.1981.10864530
  7. 10.1080/10412905.1990.9697838
  8. 10.1080/10412905.1990.9697881
  9. 10.1080/10412905.1995.9698501
  10. 10.1248/YAKUSHI1947.74.1_109
  11. 10.1300/J044V01N04_05

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.