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COCONUT Compound

(-)-epi-alpha-Bisabolol

CNP0160123.2 · C15H26O · View on COCONUT ↗

2D Structure

Identifiers

Name(-)-epi-alpha-Bisabolol
IUPAC Name(2~{R})-6-methyl-2-[(1~{S})-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
COCONUT IDCNP0160123.2
CAS78148-59-1
InChIKeyRGZSQWQPBWRIAQ-HUUCEWRRSA-N
InChIInChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1
SMILESCC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)CC1

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)4.23
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.71
NP-likeness2.81

Classification

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

Reported in GR-MAPs Plants

Matricaria chamomilla as “Matricaria chamomilla” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT

References (14)

  1. 10.1002/CBDV.201800531
  2. 10.1007/BF00574245
  3. 10.1007/BF00579987
  4. 10.1007/BF00714911
  5. 10.1016/J.CHROMA.2007.12.011
  6. 10.1016/J.PHYTOCHEM.2004.05.007
  7. 10.1016/J.PHYTOCHEM.2006.08.002
  8. 10.1016/S0031-9422(00)83171-4
  9. 10.1021/jf011456i
  10. 10.1071/CH9891995
  11. 10.1071/CH9892021
  12. 10.1080/10412905.1991.9697970
  13. 10.1080/10412905.2000.9699486
  14. 10.1248/BPB.25.920

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.