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COCONUT Compound

CNP0273613.4

CNP0273613.4 · C31H46O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0273613.4
InChIKeyMBWXNTAXLNYFJB-LKUDQCMESA-N
InChIInChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)C2=CC=CC=C2C1=O

Properties

Molecular FormulaC31H46O2
Molecular Weight450.71
Exact Mass450.34978
Log P (ALogP)9.16
TPSA34.14
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.26
NP-likeness1.27

Classification

NP PathwayTerpenoids
NP SuperclassMeroterpenoids
NP ClassPrenyl quinone meroterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (4)

  1. 10.1021/JF970357V
  2. 10.1080/09540100903203004
  3. 10.3136/NSKKK.48.606
  4. 10.3390/IJMS19041049

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.