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COCONUT Compound

CNP0127906.1

CNP0127906.1 · C26H36O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0127906.1
InChIKeyFXIRKSMTDSBFCE-YKBIRWAZSA-N
InChIInChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O

Properties

Molecular FormulaC26H36O4
Molecular Weight412.57
Exact Mass412.26136
Log P (ALogP)6.93
TPSA74.60
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds11
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.28
NP-likeness1.97

Classification

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

Reported in GR-MAPs Plants

Withania somnifera as “Withania somnifera” in COCONUT

References (3)

  1. 10.1002/EJOC.200700908
  2. 10.1016/S0040-4039(98)01039-9
  3. 10.1039/J39690002398

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.