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COCONUT Compound

8KZ

CNP0191765.0 · C15H16O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name8KZ
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-phenol
COCONUT IDCNP0191765.0
CAS67884-29-1
InChIKeyNSBYGUHECONSDC-UHFFFAOYSA-N
InChIInChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h4-10,16-17H,2-3H2,1H3
SMILESCOC1=CC(O)=CC(CCC2=CC=C(O)C=C2)=C1

Properties

Molecular FormulaC15H16O3
Molecular Weight244.29
Exact Mass244.10994
Log P (ALogP)2.89
TPSA49.69
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.87
NP-likeness0.65

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassStilbenoids
NP ClassMonomeric stilbenes
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassStilbenes
Chemical SubclassStilbenes

Reported in GR-MAPs Plants

Canabis Sativa as “Cannabis Sativa” in COCONUT

References (16)

  1. 10.1016/0031-9422(93)85180-Y
  2. 10.1016/J.PHYTOL.2023.02.008
  3. 10.1016/S0031-9422(00)90731-3
  4. 10.1016/S0031-9422(98)00609-8
  5. 10.1016/S0031-9422(99)00370-2
  6. 10.1016/S0040-4039(01)85712-9
  7. 10.1021/JF0508044
  8. 10.1021/NP50008A001
  9. 10.1021/jf0508044
  10. 10.1039/P19820001455
  11. 10.1039/P19820001467
  12. 10.1039/P19880001263
  13. 10.1055/S-2003-818005
  14. 10.1155/2017/7436259
  15. 10.1248/CPB.54.1216
  16. 10.3390/MOLECULES16032527

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.