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COCONUT Compound

Suberosol A

CNP0362555.2 · C15H24O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSuberosol A
IUPAC Name(1~{R},3~{S},4~{R},6~{R},10~{S})-4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-3-ol
COCONUT IDCNP0362555.2
InChIKeyFWFSLBQGEMBSLF-ZHZXCYKASA-N
InChIInChI=1S/C15H24O2/c1-9-5-6-13-15(4,17-13)12(16)7-11-10(9)8-14(11,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m1/s1
SMILESC=C1CC[C@H]2O[C@]2(C)[C@@H](O)C[C@@H]2[C@@H]1CC2(C)C

Properties

Molecular FormulaC15H24O2
Molecular Weight236.35
Exact Mass236.17763
Log P (ALogP)2.91
TPSA32.76
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness3.87

Classification

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

Reported in GR-MAPs Plants

Syringa pinnatifolia as “Syringa pinnatifolia” in COCONUT

References (4)

  1. 10.1021/NP010586I
  2. 10.1021/acs.jnatprod.7b01071
  3. 10.1021/np010586i
  4. 10.1039/b305250h

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.