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COCONUT Compound

(+)-AROMADENDRENE

CNP0284102.7 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name(+)-AROMADENDRENE
IUPAC Name(1~{a}~{R},4~{a}~{R},7~{R},7~{a}~{R},7~{b}~{S})-1,1,7-trimethyl-4-methylene-2,3,4~{a},5,6,7,7~{a},7~{b}-octahydro-1~{a}~{H}-cyclopropa[e]azulene
COCONUT IDCNP0284102.7
CAS489-39-4, 72747-25-2
InChIKeyITYNGVSTWVVPIC-XVIXHAIJSA-N
InChIInChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.27
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness3.36

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Mentha piperita as “Mentha piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (24)

  1. 10.1002/JSFA.2740041103
  2. 10.1002/JSFA.2740061203
  3. 10.1002/JSFA.2740091108
  4. 10.1002/JSFA.2740100310
  5. 10.1007/BF00629814
  6. 10.1007/S10600-011-0044-9
  7. 10.1016/J.PHYTOCHEM.2020.112403
  8. 10.1016/S0031-9422(00)81569-1
  9. 10.1016/S0031-9422(00)84168-0
  10. 10.1016/S0031-9422(96)00559-6
  11. 10.1016/S0040-4039(01)99416-X
  12. 10.1016/S0045-6535(99)00015-6
  13. 10.1016/j.phytochem.2020.112403
  14. 10.1016/s0040-4039(01)99416-x
  15. 10.1016/s0045-6535(99)00015-6
  16. 10.1021/jf011456i
  17. 10.1055/S-2001-18857
  18. 10.1071/CH9590442
  19. 10.1071/CH9600357
  20. 10.1071/CH9661541
  21. 10.1071/ch9600357
  22. 10.1135/CCCC19670808
  23. 10.1590/S0103-50532000000600012
  24. 10.3390/12030389

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.