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COCONUT Compound

(-)-beta-curcumene

CNP0405342.1 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-beta-curcumene
IUPAC Name1-[(1~{R})-1,5-dimethylhex-4-enyl]-4-methyl-cyclohexa-1,4-diene
COCONUT IDCNP0405342.1
InChIKeyJXZQZARENYGJMK-CQSZACIVSA-N
InChIInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1
SMILESCC(C)=CCC[C@@H](C)C1=CCC(C)=CC1

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)5.04
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds4
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.56
NP-likeness2.92

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (24)

  1. 10.1002/(SICI)1099-1026(199901/02)14:1<15::AID-FFJ777>3.0.CO;2-M
  2. 10.1002/FFJ.1804
  3. 10.1002/FFJ.2730100609
  4. 10.1016/0031-9422(88)80461-8
  5. 10.1016/0031-9422(93)80020-S
  6. 10.1016/0278-6915(94)90200-3
  7. 10.1016/J.PHYTOCHEM.2005.01.007
  8. 10.1016/S0031-9422(00)82620-5
  9. 10.1016/S0031-9422(00)85326-1
  10. 10.1016/S0031-9422(00)98669-2
  11. 10.1016/S0031-9422(99)00081-3
  12. 10.1016/s0031-9422(00)98669-2
  13. 10.1021/JF00073A015
  14. 10.1021/JF00087A036
  15. 10.1021/NP50008A001
  16. 10.1055/S-2006-961452
  17. 10.1055/S-2006-961490
  18. 10.1055/S-2006-962093
  19. 10.1080/0972060X.2017.1312552
  20. 10.1080/10412905.1991.9697970
  21. 10.1080/10412905.1993.9698235
  22. 10.1080/10412905.2001.9699608
  23. 10.1248/YAKUSHI1947.112.11_817
  24. 10.1515/ZNC-1984-7-803

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.