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COCONUT Compound

(+)-alpha-thujene

CNP0154452.2 · C10H16 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(+)-alpha-thujene
IUPAC Name(1~{S})-5-isopropyl-2-methyl-bicyclo[3.1.0]hex-2-ene
COCONUT IDCNP0154452.2
CAS563-34-8
InChIKeyKQAZVFVOEIRWHN-UWVGGRQHSA-N
InChIInChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1
SMILESCC1=CC[C@@]2(C(C)C)C[C@@H]12

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.00
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness3.14

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassThujane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Boswellia serrata as “Boswellia serrata” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (34)

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  12. 10.1016/S0731-7085(02)00119-X
  13. 10.1016/S0926-6690(03)00076-1
  14. 10.1021/ACS.JAFC.5B00546
  15. 10.1021/JF00091A049
  16. 10.1021/JF0402633
  17. 10.1021/JO040272A
  18. 10.1021/NP030475E
  19. 10.1039/J39690000541
  20. 10.1080/0972060X.2013.813219
  21. 10.1080/10412905.1995.9700530
  22. 10.1080/14786410500528478
  23. 10.1111/J.1365-313X.2004.02113.X
  24. 10.1246/BCSJ.42.3026
  25. 10.1246/NIKKASHI1921.63.1465
  26. 10.12692/IJB/12.4.370-382
  27. 10.17660/ACTAHORTIC.2005.678.19
  28. 10.21273/HORTSCI.25.5.556
  29. 10.2478/V10007-009-0022-Y
  30. 10.3390/12030389
  31. 10.3390/MOLECULES191119220
  32. 10.3390/MOLECULES200610298
  33. 10.3390/MOLECULES21111576
  34. 10.3390/MOLECULES24234244

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.