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COCONUT Compound

squalene

CNP0183709.1 · C30H50 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namesqualene
IUPAC Name(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
COCONUT IDCNP0183709.1
CAS111-02-4, 7683-64-9, 11051-27-7, CAS-111-02-4
InChIKeyYYGNTYWPHWGJRM-AAJYLUCBSA-N
InChIInChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C

Properties

Molecular FormulaC30H50
Molecular Weight410.73
Exact Mass410.39125
Log P (ALogP)10.60
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds15
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.19
NP-likeness0.96

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassAcyclic triterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Centella asiatica as “Centella asiatica” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT
Oryza sativa as “Oryza Sativa” in COCONUT

References (298)

  1. 10.1002/(SICI)1099-1573(199611)10:7<600::AID-PTR918>3.0.CO;2-7
  2. 10.1002/(SICI)1099-1573(199906)13:4<329::AID-PTR458>3.0.CO;2-U
  3. 10.1002/CHIN.200402179
  4. 10.1002/CHIN.200407160
  5. 10.1002/CHIN.200436206
  6. 10.1002/CHIN.200539166
  7. 10.1002/EJOC.200300284
  8. 10.1002/EJOC.201100505
  9. 10.1002/JCCS.199300096
  10. 10.1002/JCCS.199500128
  11. 10.1002/JCCS.199800048
  12. 10.1002/JCCS.200000050
  13. 10.1002/JCCS.200000074
  14. 10.1002/JCCS.200000152
  15. 10.1002/JCCS.200200042
  16. 10.1002/JCCS.200300178
  17. 10.1002/JCCS.200700071
  18. 10.1002/JCCS.200700187
  19. 10.1002/JPS.2600570840
  20. 10.1002/MRC.1844
  21. 10.1002/RECL.19961150115
  22. 10.1002/bit.26211
  23. 10.1002/bit.26369
  24. 10.1002/bit.26473
  25. 10.1002/btpr.2185
  26. 10.1007/BF00568505
  27. 10.1007/BF00574376
  28. 10.1007/BF00574580
  29. 10.1007/BF00576208
  30. 10.1007/BF02024677
  31. 10.1007/BF02249626
  32. 10.1007/BF02645749
  33. 10.1007/S10295-015-1685-7
  34. 10.1007/S10600-005-0133-8
  35. 10.1007/S10600-007-0179-X
  36. 10.1007/S10600-010-9698-Y
  37. 10.1007/S10600-011-9788-5
  38. 10.1007/S10600-011-9966-5
  39. 10.1007/S11306-016-1051-4
  40. 10.1007/S11418-007-0218-8

Showing 40 of 298. 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.