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COCONUT Compound

CNP0243646.1

CNP0243646.1 · C9H10O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0243646.1
CAS20649-40-5
InChIKeyPTNLHDGQWUGONS-OWOJBTEDSA-N
InChIInChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
SMILESOC/C=C/C1=CC=C(O)C=C1

Properties

Molecular FormulaC9H10O2
Molecular Weight150.18
Exact Mass150.06808
Log P (ALogP)1.40
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness1.55

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

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (10)

  1. 10.1007/BF00636560
  2. 10.1016/0031-9422(89)85070-8
  3. 10.1016/J.PHYTOCHEM.2018.12.020
  4. 10.1016/S0014-2999(03)01785-0
  5. 10.1016/S0960-894X(03)00710-8
  6. 10.1016/s0960-894x(03)00710-8
  7. 10.1021/JF034295M
  8. 10.1080/14786419.2010.482937
  9. 10.1104/PP.121.1.135
  10. 10.1248/CPB.53.625

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.