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COCONUT Compound

.alpha.-Selinene

CNP0141319.4 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name.alpha.-Selinene
IUPAC Name(3~{S},8~{a}~{S})-3-isopropenyl-5,8~{a}-dimethyl-2,3,4,4~{a},7,8-hexahydro-1~{H}-naphthalene
COCONUT IDCNP0141319.4
InChIKeyOZQAPQSEYFAMCY-LWEDLAQUSA-N
InChIInChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14?,15-/m0/s1
SMILESC=C(C)[C@H]1CC[C@]2(C)CCC=C(C)C2C1

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.73
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness3.25

Classification

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

Reported in GR-MAPs Plants

Callicarpa macrophylla as “Callicarpa macrophylla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (1)

  1. 10.1016/j.apjtm.2016.06.009

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.