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COCONUT Compound

ANISOLE

CNP0226394.0 · C7H8O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameANISOLE
IUPAC Nameanisole
COCONUT IDCNP0226394.0
CAS100-66-3
InChIKeyRDOXTESZEPMUJZ-UHFFFAOYSA-N
InChIInChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
SMILESCOC1=CC=CC=C1

Properties

Molecular FormulaC7H8O
Molecular Weight108.14
Exact Mass108.05751
Log P (ALogP)1.70
TPSA9.23
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness-0.50

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassPhenol ethers
Chemical SubclassAnisoles

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (16)

  1. 10.1016/0305-1978(92)90023-7
  2. 10.1016/0305-1978(92)90070-T
  3. 10.1016/J.PHYTOCHEM.2014.04.007
  4. 10.1016/S0031-9422(00)94756-3
  5. 10.1016/S0031-9422(82)85033-4
  6. 10.1016/S0031-9422(98)00507-X
  7. 10.1016/S0045-6535(99)00015-6
  8. 10.1016/S0305-1978(00)00062-4
  9. 10.1016/j.talanta.2011.12.041
  10. 10.1016/s0045-6535(99)00015-6
  11. 10.1021/JF00077A031
  12. 10.1021/JF00111A026
  13. 10.1021/JF940651C
  14. 10.1080/10412905.1992.9698106
  15. 10.1248/CPB.32.797
  16. 10.1515/ZNC-1988-1-219

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.