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COCONUT Compound

coumarin

CNP0225025.0 · C9H6O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namecoumarin
IUPAC Namechromen-2-one
COCONUT IDCNP0225025.0
CAS91-64-5, 103802-83-1
InChIKeyZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChIInChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILESO=C1C=CC2=CC=CC=C2O1

Properties

Molecular FormulaC9H6O2
Molecular Weight146.14
Exact Mass146.03678
Log P (ALogP)1.79
TPSA30.21
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness0.23

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassSimple coumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCoumarins and derivatives
Chemical SubclassCoumarins and derivatives

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Artemisia annua as “Artemisia Annua; Artemisia annua L.” in COCONUT
Daucus carota as “Daucus Carota; Daucus carota subsp. sativus (Hoffm.) Schuebl. & G. Martens” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT
Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (146)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/ARDP.19252631103
  3. 10.1002/BMS.1200150802
  4. 10.1002/CHIN.200401163
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  8. 10.1002/J.1537-2197.1979.TB06321.X
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  32. 10.1007/BF00630189
  33. 10.1007/BF00982301
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  39. 10.1007/S10600-009-9329-7
  40. 10.1007/S10600-009-9388-9

Showing 40 of 146. See all references on COCONUT.

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.