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COCONUT Compound

CNP0275748.1

CNP0275748.1 · C15H22O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0275748.1
InChIKeyGIHNTRQPEMKFKO-SKTNYSRSSA-N
InChIInChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
SMILESC/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1

Properties

Molecular FormulaC15H22O
Molecular Weight218.34
Exact Mass218.16707
Log P (ALogP)4.21
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness2.84

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassHumulane sesquiterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Zingiber zerumbet as “Zingiber Zerumbet” in COCONUT
Syringa pinnatifolia as “Syringa pinnatifolia” in COCONUT

References (30)

  1. 10.1002/CHIN.200537180
  2. 10.1002/MCS.1220060107
  3. 10.1002/RECL.19390580806
  4. 10.1007/BF00436393
  5. 10.1016/0031-9422(88)83038-3
  6. 10.1016/J.INDCROP.2011.07.024
  7. 10.1016/J.INTIMP.2018.01.001
  8. 10.1016/S0021-9673(96)00802-3
  9. 10.1016/S0031-9422(03)00264-4
  10. 10.1016/j.intimp.2018.01.001
  11. 10.1021/JO981593N
  12. 10.1021/NP030556A
  13. 10.1021/NP0603119
  14. 10.1021/NP0603119.S001
  15. 10.1021/NP990092+
  16. 10.1055/S-2006-959555
  17. 10.1080/10412905.1993.9698170
  18. 10.1080/10412905.1993.9698277
  19. 10.1080/10412905.1994.9699356
  20. 10.1080/10412905.2000.9712165
  21. 10.1080/10412905.2001.9699608
  22. 10.1080/10412905.2012.747271
  23. 10.1080/10575639708043725
  24. 10.1080/14786410903052951
  25. 10.1248/CPB.39.2353
  26. 10.1248/CPB.53.829
  27. 10.1271/BBB.63.1811
  28. 10.1271/BBB1961.55.455
  29. 10.3109/13880208209055190
  30. 10.3736/JCIM20111004

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.