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COCONUT Compound

Copaene, (+)-

CNP0246337.2 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

NameCopaene, (+)-
IUPAC Name(1~{S},2~{R},6~{R},7~{R},8~{R})-8-isopropyl-1,3-dimethyl-tricyclo[4.4.0.0^{2,7}]dec-3-ene
COCONUT IDCNP0246337.2
CAS15493-66-0, 947-59-1
InChIKeyVLXDPFLIRFYIME-ZSAUSMIDSA-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+/m1/s1
SMILESCC1=CC[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@]2(C)[C@@H]13

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

Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT

References (8)

  1. 10.1007/BF00713346
  2. 10.1007/BF02066237
  3. 10.1016/0031-9422(96)00354-8
  4. 10.1016/S0031-9422(00)82471-1
  5. 10.1016/S0031-9422(97)00484-6
  6. 10.1021/JF00077A038
  7. 10.1135/CCCC19601656
  8. 10.3891/ACTA.CHEM.SCAND.21-0159

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.