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COCONUT Compound

alpha-cis-bergamotene

CNP0180359.1 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Namealpha-cis-bergamotene
IUPAC Name(1~{S},5~{S},6~{S})-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
COCONUT IDCNP0180359.1
CAS18252-46-5, 23971-87-1
InChIKeyYMBFCQPIMVLNIU-KKUMJFAQSA-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

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota; Daucus carota L.” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (43)

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Showing 40 of 43. 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.