|
Menu

COCONUT Compound

Cryptomeridiol

CNP0178884.3 · C15H28O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCryptomeridiol
IUPAC Name(1~{R},4~{a}~{R},7~{R},8~{a}~{R})-7-(1-hydroxy-1-methyl-ethyl)-1,4~{a}-dimethyl-decalin-1-ol
COCONUT IDCNP0178884.3
CAS4666-84-6
InChIKeyLKKDASYGWYYFIK-QHSBEEBCSA-N
InChIInChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1

Properties

Molecular FormulaC15H28O2
Molecular Weight240.39
Exact Mass240.20893
Log P (ALogP)3.11
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.74
NP-likeness2.85

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassEudesmane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (34)

  1. 10.1002/1099-1026(200011/12)15:6<421::aid-ffj933>3.0.co;2-g
  2. 10.1002/HLCA.201000003
  3. 10.1002/JCCS.199500073
  4. 10.1016/0031-9422(73)80689-2
  5. 10.1016/0031-9422(83)80171-X
  6. 10.1016/0031-9422(84)83108-8
  7. 10.1016/0031-9422(88)80134-1
  8. 10.1016/0031-9422(92)83492-H
  9. 10.1016/0031-9422(95)00013-W
  10. 10.1016/0031-9422(95)00257-8
  11. 10.1016/J.BMC.2011.03.055
  12. 10.1016/J.BMCL.2010.09.024
  13. 10.1016/J.FITOTE.2011.01.002
  14. 10.1016/J.PHYTOL.2018.07.009
  15. 10.1016/S0031-9422(00)81509-5
  16. 10.1016/S0031-9422(00)83035-6
  17. 10.1016/S0031-9422(99)00047-3
  18. 10.1016/S0031-9422(99)00074-6
  19. 10.1016/S0305-1978(01)00138-7
  20. 10.1016/j.fitote.2019.104418
  21. 10.1021/ACS.JAFC.8B03600
  22. 10.1021/NP0201063
  23. 10.1021/NP0603119
  24. 10.1021/NP070674O
  25. 10.1021/NP100646N
  26. 10.1021/np0201063
  27. 10.1021/np100646n
  28. 10.1055/S-0030-1249833
  29. 10.1055/S-2006-960784
  30. 10.1055/S-2006-961488
  31. 10.1080/14786410903132449
  32. 10.1248/CPB.52.354
  33. 10.1515/ZNB-2007-0219
  34. 10.3390/MOLECULES17088928

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.