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COCONUT Compound

(1S,4S,4aS,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol

CNP0241890.7 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(1S,4S,4aS,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol
IUPAC Name(1~{S},4~{S},4~{a}~{S},8~{a}~{R})-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8~{a}-hexahydro-1~{H}-naphthalen-4~{a}-ol
COCONUT IDCNP0241890.7
CAS73365-77-2
InChIKeyCOGPRPSWSKLKTF-AJNGGQMLSA-N
InChIInChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/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@H](C)[C@@]2(O)CC1

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-likeness3.06

Classification

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

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora” in COCONUT

References (15)

  1. 10.1002/ARDP.19793121106
  2. 10.1002/ffj.1365
  3. 10.1016/J.BSE.2016.02.030
  4. 10.1016/J.INDCROP.2011.07.024
  5. 10.1016/J.INDCROP.2017.12.016
  6. 10.1016/J.PHYTOCHEM.2004.04.003
  7. 10.1016/J.PHYTOCHEM.2009.06.013
  8. 10.1016/j.bse.2010.07.009
  9. 10.1021/JO040272A
  10. 10.1021/NP030475E
  11. 10.1080/10412905.2000.9699486
  12. 10.1080/10412905.2009.9700149
  13. 10.1177/1934578X1200700239
  14. 10.1590/S0103-50532003000100004
  15. 10.3390/MOLECULES24234244

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.