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COCONUT Compound

ALPHA-CEDRENE

CNP0259981.9 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameALPHA-CEDRENE
IUPAC Name(1~{S},2~{R},5~{S})-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undec-8-ene
COCONUT IDCNP0259981.9
InChIKeyIRAQOCYXUMOFCW-YKURLNKLSA-N
InChIInChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12?,13+,15+/m1/s1
SMILESCC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.42
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness3.52

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (5)

  1. 10.1016/0031-9422(88)80099-2
  2. 10.1016/0031-9422(88)83085-1
  3. 10.1080/10412905.1992.9698053
  4. 10.1080/10412905.1994.9698402
  5. 10.1248/YAKUSHI1947.107.3_219

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.