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COCONUT Compound

Phytuberol

CNP0349801.1 · C15H24O3 · View on COCONUT ↗

2D Structure

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Identifiers

NamePhytuberol
IUPAC Name2-[(3~{a}~{R},5~{a}~{S},8~{R},9~{a}~{R})-3~{a},5~{a}-dimethyl-6,7,8,9-tetrahydro-5~{H}-furo[2,3-i]isobenzofuran-8-yl]propan-2-ol
COCONUT IDCNP0349801.1
CAS56857-64-8
InChIKeyZOEXGOVAOFIZLY-FAAHXZRKSA-N
InChIInChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3/t11-,13+,14-,15-/m1/s1
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1

Properties

Molecular FormulaC15H24O3
Molecular Weight252.35
Exact Mass252.17254
Log P (ALogP)2.64
TPSA38.69
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.78
NP-likeness2.26

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT

References (11)

  1. 10.1016/0031-9422(79)80035-7
  2. 10.1016/0031-9422(80)85086-2
  3. 10.1016/0031-9422(83)80220-9
  4. 10.1016/0031-9422(88)83099-1
  5. 10.1016/0031-9422(91)83608-N
  6. 10.1016/S0031-9422(00)83009-5
  7. 10.1016/S0031-9422(00)83805-4
  8. 10.1016/S0031-9422(00)84691-9
  9. 10.1016/S0031-9422(00)98531-5
  10. 10.1271/BBB1961.43.2395
  11. 10.3186/JJPHYTOPATH.49.501

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.