|
Menu

COCONUT Compound

Alloaromadendrene

CNP0284102.6 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameAlloaromadendrene
IUPAC Name(1~{a}~{S},4~{a}~{R},7~{a}~{S},7~{b}~{R})-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 IDCNP0284102.6
InChIKeyITYNGVSTWVVPIC-NSIINPIOSA-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-/m0/s1
SMILESC=C1CC[C@H]2[C@@H]([C@H]3C(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

Chrysopogon zizanioides as “Chrysopogon zizanioides” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (111)

  1. 10.1002/(SICI)1097-0231(199608)10:11<1345::AID-RCM631>3.0.CO;2-4
  2. 10.1002/(SICI)1099-1026(199601)11:1<15::AID-FFJ541>3.0.CO;2-H
  3. 10.1002/FFJ.2730050307
  4. 10.1002/FFJ.2730060110
  5. 10.1002/FFJ.2730060307
  6. 10.1002/FFJ.2730070109
  7. 10.1002/FFJ.2730100203
  8. 10.1002/HLCA.19870700711
  9. 10.1002/PCA.564
  10. 10.1002/RCM.1290091307
  11. 10.1007/978-3-662-03331-9_2
  12. 10.1007/BF00566074
  13. 10.1007/BF00629852
  14. 10.1007/BF01386197
  15. 10.1007/BF02293248
  16. 10.1016/0031-9422(90)85434-H
  17. 10.1016/0031-9422(91)83064-R
  18. 10.1016/0031-9422(95)00183-8
  19. 10.1016/0305-1978(89)90100-2
  20. 10.1016/0305-1978(95)00026-Q
  21. 10.1016/J.APJTM.2016.06.009
  22. 10.1016/J.PHYMED.2010.03.020
  23. 10.1016/J.PHYTOCHEM.2003.08.004
  24. 10.1016/J.PHYTOCHEM.2011.09.002
  25. 10.1016/S0003-2670(01)01307-1
  26. 10.1016/S0031-9422(00)80558-0
  27. 10.1016/S0031-9422(00)80600-7
  28. 10.1016/S0031-9422(00)84581-1
  29. 10.1016/S0031-9422(00)84709-3
  30. 10.1016/S0031-9422(00)90616-2
  31. 10.1016/S0031-9422(96)00749-2
  32. 10.1016/S0031-9422(97)00400-7
  33. 10.1016/S0031-9422(97)01124-2
  34. 10.1016/S0031-9422(99)00050-3
  35. 10.1016/S0031-9422(99)00123-5
  36. 10.1016/j.phymed.2010.03.020
  37. 10.1021/JF00034A020
  38. 10.1021/JF00034A033
  39. 10.1021/JF00098A007
  40. 10.1021/NP000209Q

Showing 40 of 111. See all references on COCONUT.

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.