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COCONUT Compound

beta-Maaliene

CNP0202171.2 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebeta-Maaliene
IUPAC Name(1~{a}~{R},3~{a}~{S},7~{b}~{S})-1,1,3~{a},7-tetramethyl-2,3,4,5,6,7~{b}-hexahydro-1~{a}~{H}-cyclopropa[a]naphthalene
COCONUT IDCNP0202171.2
CAS489-29-2
InChIKeyUPGLJTCDRBIZKP-KYOSRNDESA-N
InChIInChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1
SMILESCC1=C2[C@H]3[C@@H](CC[C@]2(C)CCC1)C3(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.56
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness2.61

Classification

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

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia Annua; Artemisia annua L.cultivar Jwarharti” in COCONUT

References (13)

  1. 10.1002/FFJ.2730060307
  2. 10.1002/JSFA.8889
  3. 10.1007/S11418-007-0175-2
  4. 10.1007/s11418-007-0199-7
  5. 10.1016/J.PHYTOCHEM.2003.10.018
  6. 10.1016/S0367-326X(98)00020-3
  7. 10.1021/JF00034A020
  8. 10.1021/NP50058A023
  9. 10.1080/10412905.1989.9697801
  10. 10.1080/10412905.1990.9697864
  11. 10.1080/10412905.2006.9699179
  12. 10.3109/13880208709088136
  13. 10.3109/13880209109082876

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.