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COCONUT Compound

4-Thujanol (cis-Sabinene hydrate)

CNP0243755.4 · C10H18O · View on COCONUT ↗

2D Structure

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Identifiers

Name4-Thujanol (cis-Sabinene hydrate)
IUPAC Name(1~{S},2~{S},5~{R})-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-2-ol
COCONUT IDCNP0243755.4
InChIKeyKXSDPILWMGFJMM-KXUCPTDWSA-N
InChIInChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
SMILESCC(C)[C@]12CC[C@](C)(O)[C@H]1C2

Properties

Molecular FormulaC10H18O
Molecular Weight154.25
Exact Mass154.13577
Log P (ALogP)2.19
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness3.08

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassThujane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Mentha piperita as “Mentha piperita” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT

References (9)

  1. 10.1002/CBIC.201300329
  2. 10.1002/HLCA.19630460506
  3. 10.1002/cbic.201300329
  4. 10.1007/BF00568368
  5. 10.1007/BF00576230
  6. 10.1007/S11418-007-0175-2
  7. 10.1016/S0031-9422(02)00396-5
  8. 10.1016/S0031-9422(97)00117-9
  9. 10.1055/S-0028-1099600

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.