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COCONUT Compound

beta-Guaiene

CNP0383816.1 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebeta-Guaiene
IUPAC Name(1~{R},4~{R})-7-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1~{H}-azulene
COCONUT IDCNP0383816.1
InChIKeyGIBQERSGRNPMEH-VXGBXAGGSA-N
InChIInChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1
SMILESCC(C)=C1CC[C@@H](C)C2=C(C1)[C@H](C)CC2

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.87
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness1.79

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (12)

  1. 10.1002/PCA.564
  2. 10.1007/978-3-662-03331-9_2
  3. 10.1016/S0031-9422(00)81445-4
  4. 10.1016/S0031-9422(00)83062-9
  5. 10.1021/JF00116A075
  6. 10.1021/NP50050A053
  7. 10.1080/10412905.1992.9698068
  8. 10.1080/10412905.1999.9701152
  9. 10.1080/10412905.2003.9698619
  10. 10.1271/BBB1961.45.1493
  11. 10.1271/BBB1961.45.507
  12. 10.3109/13880208709088136

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.