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COCONUT Compound

epi-bicyclosesquiphellandrene

CNP0144185.7 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameepi-bicyclosesquiphellandrene
IUPAC Name(1~{S},4~{R},4~{a}~{S})-1-isopropyl-4-methyl-7-methylene-2,3,4,4~{a},5,6-hexahydro-1~{H}-naphthalene
COCONUT IDCNP0144185.7
CAS54274-73-6
InChIKeyRNDFUOKDULDZPR-RDBSUJKOSA-N
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14+/m1/s1
SMILESC=C1C=C2[C@H](C(C)C)CC[C@@H](C)[C@@H]2CC1

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.58
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.59
NP-likeness2.84

Classification

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

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (7)

  1. 10.1007/BF01922698
  2. 10.1016/J.FOODCHEM.2015.11.033
  3. 10.1016/J.JPBA.2006.01.024
  4. 10.1016/s0031-9422(03)00338-8
  5. 10.1039/np9840100251
  6. 10.1080/0972060X.2014.895210
  7. 10.1590/S0102-695X2010000400016

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.