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COCONUT Compound

CNP0108732.1

CNP0108732.1 · C12H14O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0108732.1
InChIKeyDNAVOCNYHNNEQI-PLNGDYQASA-N
InChIInChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4-
SMILESCOC1=CC(OC)=C(OC)C=C1/C=C\C=O

Properties

Molecular FormulaC12H14O4
Molecular Weight222.24
Exact Mass222.08921
Log P (ALogP)1.92
TPSA44.76
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness0.63

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (2)

  1. 10.1016/S0031-9422(00)85528-4
  2. 10.1021/np900793e

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.