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COCONUT Compound

alpha-Vetivone

CNP0200329.1 · C15H22O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namealpha-Vetivone
IUPAC Name(4~{R},4~{a}~{S})-6-isopropylidene-4,4~{a}-dimethyl-4,5,7,8-tetrahydro-3~{H}-naphthalen-2-one
COCONUT IDCNP0200329.1
CAS15764-04-2
InChIKeyNIIPDXITZPFFTE-ABAIWWIYSA-N
InChIInChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
SMILESCC(C)=C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1

Properties

Molecular FormulaC15H22O
Molecular Weight218.34
Exact Mass218.16707
Log P (ALogP)4.05
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness2.64

Classification

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

Reported in GR-MAPs Plants

Chrysopogon zizanioides as “Chrysopogon zizanioides; Vetiveria Zizanioides” in COCONUT

References (3)

  1. 10.1002/HLCA.19830660507
  2. 10.1002/ffj.1085
  3. 10.1515/ZNB-1992-0324

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.