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COCONUT Compound

(+)-alpha-phellandrene

CNP0162506.1 · C10H16 · View on COCONUT ↗

2D Structure

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Identifiers

Name(+)-alpha-phellandrene
IUPAC Name(5~{S})-5-isopropyl-2-methyl-cyclohexa-1,3-diene
COCONUT IDCNP0162506.1
CAS2243-33-6
InChIKeyOGLDWXZKYODSOB-JTQLQIEISA-N
InChIInChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1
SMILESCC1=CC[C@@H](C(C)C)C=C1

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.16
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness2.83

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Catharanthus roseus as “Catharanthus roseus” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT

References (34)

  1. 10.1002/CJOC.201180379
  2. 10.1002/JPS.3080230706
  3. 10.1002/JPS.3080240806
  4. 10.1002/ffj.1368
  5. 10.1007/BF00579447
  6. 10.1007/BF00598430
  7. 10.1016/0031-9422(80)85154-5
  8. 10.1016/0031-9422(81)85188-6
  9. 10.1016/0031-9422(82)80129-5
  10. 10.1016/0031-9422(92)83136-M
  11. 10.1016/S0031-9422(00)80325-8
  12. 10.1016/S0031-9422(00)81969-X
  13. 10.1016/S0031-9422(00)82147-0
  14. 10.1016/S0031-9422(96)00559-6
  15. 10.1016/S0031-9422(97)00117-9
  16. 10.1016/S0031-9422(99)00346-5
  17. 10.1016/j.cgh.2013.02.015
  18. 10.1021/JF00034A020
  19. 10.1021/JF00110A018
  20. 10.1021/JO01161A020
  21. 10.1021/JO01199A001
  22. 10.1023/B:CONC.0000025459.72590.9E
  23. 10.1055/S-0028-1097609
  24. 10.1055/S-0028-1097957
  25. 10.1055/S-0028-1097962
  26. 10.1055/S-0028-1097977
  27. 10.1055/S-0028-1099434
  28. 10.1055/S-0028-1099554
  29. 10.1055/S-0028-1099572
  30. 10.1055/S-0028-1100058
  31. 10.1055/S-0028-1100131
  32. 10.1071/CH9742061
  33. 10.1080/00359193209518872
  34. 10.1590/S0103-50532010000500012

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.