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COCONUT Compound

alpha-Bisabolol

CNP0160123.1 · C15H26O · View on COCONUT ↗

2D Structure

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Identifiers

Namealpha-Bisabolol
IUPAC Name(2~{R})-6-methyl-2-[(1~{R})-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
COCONUT IDCNP0160123.1
CAS515-69-5, 23178-88-3, 25428-43-7
InChIKeyRGZSQWQPBWRIAQ-LSDHHAIUSA-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+/m0/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 “Chamomilla recutita; Matricaria Chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia Annua; Artemisia annua L.” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Mentha Arvensis as “Mentha arvensis L.” in COCONUT

References (60)

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Showing 40 of 60. See all references on 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.