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COCONUT Compound

CNP0199663.1

CNP0199663.1 · C20H38O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0199663.1
CAS111-62-6
InChIKeyLVGKNOAMLMIIKO-QXMHVHEDSA-N
InChIInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC

Properties

Molecular FormulaC20H38O2
Molecular Weight310.52
Exact Mass310.28718
Log P (ALogP)6.59
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds16
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.18
NP-likeness0.59

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Azadirachta indica as “Azadirachta indica” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT

References (13)

  1. 10.1002/FFJ.2730080506
  2. 10.1002/PS.3961
  3. 10.1002/ps.3961
  4. 10.1007/BF02236423
  5. 10.1016/0010-7824(90)90054-Y
  6. 10.1016/S0031-9422(00)80162-4
  7. 10.1016/S0031-9422(00)80353-2
  8. 10.1016/j.micres.2018.01.003
  9. 10.1021/NP50021A024
  10. 10.1055/S-2006-957420
  11. 10.1248/CPB.32.723
  12. 10.1271/BBB.57.1350
  13. 10.3390/molecules27020483

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.