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COCONUT Compound

CNP0241588.8

CNP0241588.8 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0241588.8
InChIKeyFQTLCLSUCSAZDY-SDNWHVSQSA-N
InChIInChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
SMILESC=CC(C)(O)CC/C=C(\C)CCC=C(C)C

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)4.40
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds7
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness2.92

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia Annua” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Zingiber zerumbet as “Zingiber zerumbet” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Piper auritum as “Piper auritum” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (98)

  1. 10.1002/(SICI)1099-1026(199701)12:1<47::AID-FFJ610>3.0.CO;2-7
  2. 10.1002/(SICI)1099-1026(199901/02)14:1<15::AID-FFJ777>3.0.CO;2-M
  3. 10.1002/(SICI)1099-1026(199907/08)14:4<237::AID-FFJ817>3.0.CO;2-Y
  4. 10.1002/(SICI)1099-1026(199911/12)14:6<409::AID-FFJ843>3.0.CO;2-B
  5. 10.1002/1099-1026(200005/06)15:3<151::AID-FFJ884>3.0.CO;2-E
  6. 10.1002/1099-1573(200006)14:4<284::AID-PTR599>3.0.CO;2-Y
  7. 10.1002/CBDV.201000034
  8. 10.1002/CBIC.200500174
  9. 10.1002/FFJ.2730030208
  10. 10.1002/FFJ.2730040302
  11. 10.1002/FFJ.2730070205
  12. 10.1002/FFJ.2730100204
  13. 10.1002/FFJ.2730100310
  14. 10.1002/FFJ.2730100313
  15. 10.1002/FFJ.998
  16. 10.1002/JLAC.198719870105
  17. 10.1002/PTR.2095
  18. 10.1002/cbic.200500174
  19. 10.1007/978-3-030-30182-8_12
  20. 10.1016/0305-1978(94)90032-9
  21. 10.1016/0378-8741(91)90062-I
  22. 10.1016/0378-8741(91)90063-J
  23. 10.1016/J.PHYTOCHEM.2003.08.004
  24. 10.1016/S0031-9422(00)81225-X
  25. 10.1016/S0031-9422(00)83061-7
  26. 10.1016/S0031-9422(00)84581-1
  27. 10.1016/S0031-9422(00)94541-2
  28. 10.1016/S0031-9422(00)97885-3
  29. 10.1016/S0031-9422(97)00400-7
  30. 10.1016/S0378-8741(01)00211-2
  31. 10.1016/S0378-8741(99)00072-0
  32. 10.1021/JF00034A033
  33. 10.1021/JF00037A027
  34. 10.1021/JF00069A028
  35. 10.1021/jf011456i
  36. 10.1055/S-2001-18363
  37. 10.1055/S-2006-957378
  38. 10.1055/S-2006-957420
  39. 10.1055/S-2006-957552
  40. 10.1055/S-2006-957640

Showing 40 of 98. 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.