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COCONUT Compound

Isolongifolene

CNP0094098.1 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

NameIsolongifolene
IUPAC Name(1~{R},8~{S})-2,2,7,7-tetramethyltricyclo[6.2.1.0^{1,6}]undec-5-ene
COCONUT IDCNP0094098.1
CAS1135-66-6, 17015-38-2
InChIKeyCQUAYTJDLQBXCQ-NHYWBVRUSA-N
InChIInChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
SMILESCC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.56
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness2.87

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (7)

  1. 10.1002/CBDV.201300390
  2. 10.1007/BF00567053
  3. 10.1007/BF00580452
  4. 10.1016/S0031-9422(00)00131-X
  5. 10.1016/s0031-9422(00)00131-x
  6. 10.1080/10412905.1994.9698447
  7. 10.1080/10412905.2004.9698744

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.