|
Menu

COCONUT Compound

CNP0194582.5

CNP0194582.5 · C18H32O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0194582.5
InChIKeyOYHQOLUKZRVURQ-AVQMFFATSA-N
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)O

Properties

Molecular FormulaC18H32O2
Molecular Weight280.45
Exact Mass280.24023
Log P (ALogP)5.88
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.32
NP-likeness1.19

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassUnsaturated fatty acids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT

References (9)

  1. 10.1002/JCCS.200200068
  2. 10.1007/S10600-010-9760-9
  3. 10.1016/0031-9422(82)83141-5
  4. 10.1016/S0031-9422(02)00542-3
  5. 10.1055/S-0028-1099547
  6. 10.1080/14786419.2010.531724
  7. 10.1271/BBB.60.654
  8. 10.1590/S0212-16112011000600015
  9. 10.4103/0971-4065.82131

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.