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COCONUT Compound

CNP0315621.2

CNP0315621.2 · C10H12O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0315621.2
InChIKeyBJIOGJUNALELMI-ARJAWSKDSA-N
InChIInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-
SMILESC/C=C\C1=CC=C(O)C(OC)=C1

Properties

Molecular FormulaC10H12O2
Molecular Weight164.20
Exact Mass164.08373
Log P (ALogP)2.43
TPSA29.46
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness1.11

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

Acorus calamus as “Acorus calamus” in COCONUT

References (5)

  1. 10.1002/PCA.1368
  2. 10.1007/S00226-009-0282-1
  3. 10.1016/J.PHYTOCHEM.2005.01.007
  4. 10.1016/S0031-9422(02)00477-6
  5. 10.1080/10412905.1991.9697982

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.