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COCONUT Compound

(-)-Aristolene

CNP0275231.1 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Aristolene
IUPAC Name(1~{a}~{R},7~{R},7~{a}~{R},7~{b}~{S})-1,1,7,7~{a}-tetramethyl-2,4,5,6,7,7~{b}-hexahydro-1~{a}~{H}-cyclopropa[a]naphthalene
COCONUT IDCNP0275231.1
CAS6831-16-9
InChIKeyFOBXOZMHEKILEY-PBOSXPJTSA-N
InChIInChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3/t10-,12-,13+,15+/m1/s1
SMILESC[C@@H]1CCCC2=CC[C@@H]3[C@@H](C3(C)C)[C@]21C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.42
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness3.00

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (8)

  1. 10.1002/JSSC.200900378
  2. 10.1016/S0031-9422(99)00081-3
  3. 10.1016/S0040-4020(01)91707-7
  4. 10.1021/NP070156D
  5. 10.1021/jf061592t
  6. 10.1055/S-0028-1099517
  7. 10.1055/S-0028-1099983
  8. 10.3390/MOLECULES191119220

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.