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COCONUT Compound

2025AB05-3EEB-49C5-A070-C726BFE06220

CNP0212903.4 · C40H56O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2025AB05-3EEB-49C5-A070-C726BFE06220
IUPAC Name(1~{S},3~{R},6~{R})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
COCONUT IDCNP0212903.4
InChIKeyOFNSUWBAQRCHAV-WPTYFHNSSA-N
InChIInChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,39+,40-/m1/s1
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1

Properties

Molecular FormulaC40H56O3
Molecular Weight584.89
Exact Mass584.42295
Log P (ALogP)9.76
TPSA52.99
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds10
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.20
NP-likeness2.16

Classification

NP PathwayTerpenoids
NP SuperclassCarotenoids (C40)
NP ClassCarotenoids (C40, β-β)
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTetraterpenoids

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

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.