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COCONUT Compound

(-)-Isoledene

CNP0256345.1 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Isoledene
IUPAC Name(1~{a}~{R},4~{R},7~{R},7~{b}~{S})-1,1,4,7-tetramethyl-1~{a},2,3,4,5,6,7,7~{b}-octahydrocyclopropa[e]azulene
COCONUT IDCNP0256345.1
CAS95910-36-4
InChIKeyNUQDPKOFUKFKFD-BGOOENEXSA-N
InChIInChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3/t9-,10-,12-,14-/m1/s1
SMILESC[C@@H]1CC[C@@H]2[C@H](C3=C1CC[C@H]3C)C2(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.42
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness2.25

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassAromadendrane sesquiterpenoids
Chemical SuperclassHydrocarbons
Chemical ClassPolycyclic hydrocarbons
Chemical SubclassPolycyclic hydrocarbons

Reported in GR-MAPs Plants

Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (11)

  1. 10.1002/FFJ.1547
  2. 10.1002/JSFA.8889
  3. 10.1016/J.FOODCHEM.2015.11.033
  4. 10.1016/S0031-9422(01)00322-3
  5. 10.1016/S0031-9422(99)00383-0
  6. 10.1021/JO040272A
  7. 10.1021/NP030475E
  8. 10.1080/10412905.2003.9698597
  9. 10.3390/MOLECULES24112053
  10. 10.3390/MOLECULES24234244
  11. 10.4103/0973-1296.137371

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.