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COCONUT Compound

CNP0108916.2

CNP0108916.2 · C19H32O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0108916.2
InChIKeyDVWSXZIHSUZZKJ-JSIPCRQOSA-N
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4+,8-7+,11-10+
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC

Properties

Molecular FormulaC19H32O2
Molecular Weight292.46
Exact Mass292.24023
Log P (ALogP)5.75
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds13
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.25
NP-likeness1.19

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
Cassia angustifolia as “Senna alexandrina” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (18)

  1. 10.1002/CBDV.201100239
  2. 10.1002/JCCS.200000152
  3. 10.1007/BF01454423
  4. 10.1007/BF02908196
  5. 10.1007/S10565-006-0033-0
  6. 10.1016/0031-9422(90)85119-Z
  7. 10.1016/0031-9422(91)84185-U
  8. 10.1016/0031-9422(95)00183-8
  9. 10.1016/S0031-9422(00)85826-4
  10. 10.1016/S0031-9422(00)97716-1
  11. 10.1016/S0367-326X(99)00038-6
  12. 10.1021/JF00051A006
  13. 10.1021/JF0346206
  14. 10.1055/S-2006-957420
  15. 10.1055/S-2006-961492
  16. 10.1080/14786419.2010.531724
  17. 10.1248/CPB.47.890
  18. 10.1271/BBB1961.47.483

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.