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COCONUT Compound

ISOLONGIFOLOL

CNP0347211.1 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameISOLONGIFOLOL
IUPAC Name[(1~{R},2~{S},7~{S},8~{S},9~{S})-3,3,7-trimethyl-8-tricyclo[5.4.0.0^{2,9}]undecanyl]methanol
COCONUT IDCNP0347211.1
CAS469-27-2, 1139-17-9
InChIKeyVZJHQHUOVIDRCF-BIGJJFBESA-N
InChIInChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15+/m1/s1
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CO

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.47
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness2.74

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassLongifolane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (5)

  1. 10.1021/JO040272A
  2. 10.1021/NP030475E
  3. 10.30574/gscbps.2019.9.2.0184
  4. 10.3390/MOLECULES191119220
  5. 10.3390/MOLECULES24234244

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.