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COCONUT Compound

Copaene

CNP0246337.10 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCopaene
IUPAC Name(1~{S},6~{S},7~{S},8~{S})-8-isopropyl-1,3-dimethyl-tricyclo[4.4.0.0^{2,7}]dec-3-ene
COCONUT IDCNP0246337.10
CAS3856-25-5
InChIKeyVLXDPFLIRFYIME-XIQJJJERSA-N
InChIInChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1
SMILESCC1=CC[C@H]2[C@H]3C1[C@@]2(C)CC[C@H]3C(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.27
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness3.17

Classification

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

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT

References (5)

  1. 10.1002/JSFA.4146
  2. 10.1016/0045-6535(96)00051-3
  3. 10.1016/j.cgh.2013.02.015
  4. 10.1080/10412905.2004.9698744
  5. 10.1088/1752-7155/8/1/014001

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.