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COCONUT Compound

CNP0125099.1

CNP0125099.1 · C31H52O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0125099.1
InChIKeyGUWHMEMJBCLEBP-WJTDDFOZSA-N
InChIInChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23+
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(O)C(O)=C1

Properties

Molecular FormulaC31H52O4
Molecular Weight488.75
Exact Mass488.38656
Log P (ALogP)9.48
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds23
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.07
NP-likeness0.48

Classification

NP Pathway
NP Superclass
NP Class
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (8)

  1. 10.1002/pca.964
  2. 10.1016/0031-9422(92)90075-2
  3. 10.1016/S0031-9422(99)00007-2
  4. 10.1016/S0367-326X(03)00111-4
  5. 10.1055/s-0035-1545204
  6. 10.1080/14786410802134348
  7. 10.1248/CPB.42.960
  8. 10.3109/13880209.2015.1113992

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.