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COCONUT Compound

(-)-cuparene

CNP0177283.2 · C15H22 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-cuparene
IUPAC Name1-methyl-4-[(1~{S})-1,2,2-trimethylcyclopentyl]benzene
COCONUT IDCNP0177283.2
InChIKeySLKPBCXNFNIJSV-OAHLLOKOSA-N
InChIInChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m1/s1
SMILESCC1=CC=C([C@@]2(C)CCCC2(C)C)C=C1

Properties

Molecular FormulaC15H22
Molecular Weight202.34
Exact Mass202.17215
Log P (ALogP)4.46
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness1.23

Classification

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

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT

References (8)

  1. 10.1016/0031-9422(88)80606-X
  2. 10.1016/S0031-9422(00)84893-1
  3. 10.1016/S0031-9422(96)00482-7
  4. 10.1016/S0031-9422(97)00117-9
  5. 10.1016/S0031-9422(97)00273-2
  6. 10.1016/S0031-9422(99)00205-8
  7. 10.1111/J.1365-313X.2005.02417.X
  8. 10.1135/CCCC19823164

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.