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COCONUT Compound

(-)-Bisabolol oxide B

CNP0390102.1 · C15H26O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(-)-Bisabolol oxide B
IUPAC Name2-[(2~{S},5~{S})-5-methyl-5-[(1~{S})-4-methylcyclohex-3-en-1-yl]tetrahydrofuran-2-yl]propan-2-ol
COCONUT IDCNP0390102.1
CAS26184-88-3
InChIKeyRKBAYVATPNYHLW-IPYPFGDCSA-N
InChIInChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1
SMILESCC1=CC[C@@H]([C@]2(C)CC[C@@H](C(C)(C)O)O2)CC1

Properties

Molecular FormulaC15H26O2
Molecular Weight238.37
Exact Mass238.19328
Log P (ALogP)3.44
TPSA29.46
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness3.34

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassBisabolane sesquiterpenoids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassTetrahydrofurans
Chemical SubclassTetrahydrofurans

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria Chamomilla; Matricaria chamomilla L.; Matricaria recutita” in COCONUT

References (6)

  1. 10.1002/ARDP.19763090305
  2. 10.1002/FFJ.1582
  3. 10.1002/biuz.19840140514
  4. 10.1016/j.chroma.2008.09.109
  5. 10.1080/0972060X.2014.895210
  6. 10.4067/s0717-97072016000200026

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.