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COCONUT Compound

CNP0081257.2

CNP0081257.2 · C13H16O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0081257.2
CAS55719-85-2
InChIKeyKVMWYGAYARXPOL-QDEBKDIKSA-N
InChIInChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
SMILESC/C=C(\C)C(=O)OCCC1=CC=CC=C1

Properties

Molecular FormulaC13H16O2
Molecular Weight204.27
Exact Mass204.11503
Log P (ALogP)2.74
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness0.94

Classification

NP Pathway
NP Superclass
NP Class
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT

References (7)

  1. 10.1002/FFJ.2730070108
  2. 10.1016/0305-1978(92)90070-T
  3. 10.1016/J.INDCROP.2011.07.024
  4. 10.1016/S0031-9422(02)00504-6
  5. 10.1021/JF0402633
  6. 10.1080/10412905.1992.9698083
  7. 10.1080/10412905.2017.1383315

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.