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COCONUT Compound

.gamma.-Muurolene

CNP0123983.2 · C15H24 · View on COCONUT ↗

2D Structure

Identifiers

Name.gamma.-Muurolene
IUPAC Name(1~{R},4~{a}~{R},8~{a}~{S})-1-isopropyl-7-methyl-4-methylene-2,3,4~{a},5,6,8~{a}-hexahydro-1~{H}-naphthalene
COCONUT IDCNP0123983.2
CAS30021-74-0
InChIKeyWRHGORWNJGOVQY-QLFBSQMISA-N
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m1/s1
SMILESC=C1CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@@H]12

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-likeness0.55
NP-likeness3.09

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (9)

  1. 10.1002/CBDV.201300390
  2. 10.1007/BF00576212
  3. 10.1007/BF00576230
  4. 10.1007/BF01134232
  5. 10.1016/S0031-9422(01)00018-8
  6. 10.1021/JO00200A028
  7. 10.1021/jf00089a027
  8. 10.1021/np50017a018
  9. 10.1246/BCSJ.51.3395

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.