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COCONUT Compound

(-)-alpha-isocomene

CNP0256635.1 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-alpha-isocomene
IUPAC Name(1~{R},2~{R},5~{S},8~{S})-2,5,6,8-tetramethyltricyclo[6.3.0.0^{1,5}]undec-6-ene
COCONUT IDCNP0256635.1
CAS65372-78-3
InChIKeySAOJPWFHRMUCFN-UQOMUDLDSA-N
InChIInChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m1/s1
SMILESCC1=C[C@]2(C)CCC[C@@]23[C@H](C)CC[C@@]13C

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-likeness2.81

Classification

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

Reported in GR-MAPs Plants

Matricaria chamomilla as “Matricaria recutita” in COCONUT

References (6)

  1. 10.1002/(SICI)1099-0690(199806)1998:6<1205::AID-EJOC1205>3.0.CO;2-K
  2. 10.1016/J.BCP.2008.04.015
  3. 10.1016/S0031-9422(00)81569-1
  4. 10.1021/NP50034A015
  5. 10.1080/14786410802617292
  6. 10.1186/1471-2229-12-84

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.