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COCONUT Compound

(1~{S},4~{S},4~{a}~{S},8~{a}~{S})-4-isopropyl-1,6-dimethyl-3,4,4~{a},7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-ol

CNP0262195.17 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(1~{S},4~{S},4~{a}~{S},8~{a}~{S})-4-isopropyl-1,6-dimethyl-3,4,4~{a},7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-ol
COCONUT IDCNP0262195.17
InChIKeyLHYHMMRYTDARSZ-XGUBFFRZSA-N
InChIInChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m0/s1
SMILESCC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.78
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness3.14

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT

References (25)

  1. 10.1002/CBDV.201800531
  2. 10.1002/FFJ.1804
  3. 10.1002/JSSC.200800253
  4. 10.1007/S10086-018-1773-1
  5. 10.1016/J.BSE.2010.01.009
  6. 10.1016/J.CHROMA.2014.10.058
  7. 10.1016/J.FOODCHEM.2008.09.107
  8. 10.1016/J.PHYTOCHEM.2005.07.001
  9. 10.1016/J.PHYTOCHEM.2009.06.013
  10. 10.1021/JF0402633
  11. 10.1021/JO040272A
  12. 10.1021/NP0101402
  13. 10.1021/NP030475E
  14. 10.1021/NP8006843
  15. 10.1038/S41598-020-62090-Z
  16. 10.1080/07373937.2011.634976
  17. 10.1080/10412905.2000.9699486
  18. 10.1080/10412905.2003.9698598
  19. 10.1080/10412905.2012.747271
  20. 10.1177/1934578X0800301225
  21. 10.1248/CPB.36.2452
  22. 10.17660/ACTAHORTIC.2005.679.1
  23. 10.3390/MEDICINES3010007
  24. 10.3390/MOLECULES24234244
  25. 10.7164/ANTIBIOTICS.51.963

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.