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COCONUT Compound

(E)-Bergamotene

CNP0397882.2 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name(E)-Bergamotene
IUPAC Name(1~{S},5~{S},6~{R})-6-methyl-2-methylene-6-(4-methylpent-3-enyl)norpinane
COCONUT IDCNP0397882.2
InChIKeyDGZBGCMPRYFWFF-SOUVJXGZSA-N
InChIInChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15+/m0/s1
SMILESC=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.73
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness3.45

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassBergamotane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (18)

  1. 10.1002/PTR.2464
  2. 10.1016/0031-9422(82)85189-3
  3. 10.1016/0378-8741(91)90062-I
  4. 10.1016/J.PHYTOCHEM.2004.05.007
  5. 10.1016/S0031-9422(02)00214-5
  6. 10.1016/S0031-9422(02)00542-3
  7. 10.1016/S0040-4039(00)93948-0
  8. 10.1021/JF040437G
  9. 10.1021/NP50035A037
  10. 10.1055/S-2006-959580
  11. 10.1055/S-2006-959673
  12. 10.1055/S-2007-969136
  13. 10.1080/10412905.1992.9698083
  14. 10.1080/10412905.1993.9698179
  15. 10.1080/10412905.1993.9698235
  16. 10.1080/10412905.1996.9701028
  17. 10.1080/10412905.1999.9701102
  18. 10.1080/10412905.2003.9712064

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.