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COCONUT Compound

(-)-Alloaromadendrene

CNP0284102.3 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Alloaromadendrene
IUPAC Name(1~{a}~{R},4~{a}~{S},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 IDCNP0284102.3
CAS25246-27-9
InChIKeyITYNGVSTWVVPIC-DHGKCCLASA-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
Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT

References (23)

  1. 10.1007/BF00579758
  2. 10.1016/0031-9422(88)80468-0
  3. 10.1016/J.BMC.2009.12.025
  4. 10.1016/J.TALANTA.2009.11.047
  5. 10.1016/S0031-9422(00)80081-3
  6. 10.1016/S0031-9422(00)80325-8
  7. 10.1016/S0031-9422(00)80600-7
  8. 10.1016/S0031-9422(01)00018-8
  9. 10.1016/S0031-9422(96)00559-6
  10. 10.1016/S0031-9422(97)00117-9
  11. 10.1016/S0040-4039(01)99055-0
  12. 10.1016/j.bmc.2009.12.025
  13. 10.1016/j.foodchem.2020.127109
  14. 10.1016/s0031-9422(00)82731-4
  15. 10.1016/s0031-9422(01)00405-8
  16. 10.1016/s0040-4039(01)99055-0
  17. 10.1021/NP400872M
  18. 10.1021/NP50083A016
  19. 10.1021/NP9606052
  20. 10.1021/np400872m
  21. 10.1021/np50017a018
  22. 10.1039/J39710003077
  23. 10.1135/CCCC19661113

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.