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COCONUT Compound

trans-alpha-Bergamotene

CNP0180359.2 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nametrans-alpha-Bergamotene
IUPAC Name(1~{S},5~{S},6~{R})-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
COCONUT IDCNP0180359.2
CAS13474-59-4, 17829-53-7
InChIKeyYMBFCQPIMVLNIU-SOUVJXGZSA-N
InChIInChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1
SMILESCC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2

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-likeness3.39

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (62)

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Showing 40 of 62. See all references on COCONUT.

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.