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COCONUT Compound

Selina-3,7(11)-diene

CNP0125715.1 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSelina-3,7(11)-diene
IUPAC Name(4~{a}~{R},8~{a}~{R})-3-isopropylidene-5,8~{a}-dimethyl-1,2,4,4~{a},7,8-hexahydronaphthalene
COCONUT IDCNP0125715.1
CAS6813-21-4
InChIKeyWNRBYZQFEBIUGD-LSDHHAIUSA-N
InChIInChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3/t14-,15+/m0/s1
SMILESCC1=CCC[C@]2(C)CCC(=C(C)C)C[C@@H]12

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-likeness3.25

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (6)

  1. 10.1002/anie.201209103
  2. 10.1016/S0031-9422(00)85414-X
  3. 10.1016/S0031-9422(00)85970-1
  4. 10.1080/10412905.2007.9699946
  5. 10.1080/14786410500510849
  6. 10.1177/1934578X1100600135

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.