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COCONUT Compound

(-)-beta-Phellandrene

CNP0204388.1 · C10H16 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-beta-Phellandrene
IUPAC Name(3~{R})-3-isopropyl-6-methylene-cyclohexene
COCONUT IDCNP0204388.1
CAS6153-17-9
InChIKeyLFJQCDVYDGGFCH-SNVBAGLBSA-N
InChIInChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1
SMILESC=C1C=C[C@@H](C(C)C)CC1

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.16
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness3.44

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMonocyclic monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Cymbopogon flexuosus as “Cymbopogon flexuosus” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Glycyrrhiza glabra as “Glycyrrhiza glabra var. typica” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (42)

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Showing 40 of 42. 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.