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COCONUT Compound

Caryophyllene oxide 2

CNP0274815.8 · C15H24O · View on COCONUT ↗

2D Structure

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Identifiers

NameCaryophyllene oxide 2
IUPAC Name(1~{R},10~{S})-4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane
COCONUT IDCNP0274815.8
InChIKeyNVEQFIOZRFFVFW-SIUPQYRZSA-N
InChIInChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13?,15?/m1/s1
SMILESC=C1CCC2OC2(C)CC[C@@H]2[C@@H]1CC2(C)C

Properties

Molecular FormulaC15H24O
Molecular Weight220.36
Exact Mass220.18272
Log P (ALogP)3.94
TPSA12.53
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness3.68

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT
Cassia angustifolia as “Senna alexandrina” in 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.