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COCONUT Compound

beta-Acorenol

CNP0238227.2 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebeta-Acorenol
IUPAC Name2-[(1~{R},4~{R},5~{R})-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol
COCONUT IDCNP0238227.2
CAS28400-11-5
InChIKeyXDVDHFJMCJWDPI-IPYPFGDCSA-N
InChIInChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15+/m1/s1
SMILESCC1=CC[C@]2(CC1)[C@H](C)CC[C@H]2C(C)(C)O

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.92
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness3.32

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassAcorane sesquiterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT

References (6)

  1. 10.1016/0305-1978(94)90030-2
  2. 10.1016/S0031-9422(00)89652-1
  3. 10.1021/NP0204949
  4. 10.1080/10412905.2002.9699787
  5. 10.1177/1934578X0800301225
  6. 10.1590/S0103-50532000000600012

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.