|
Menu

COCONUT Compound

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

CNP0296656.1 · C15H26O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(1~{S},3~{a}~{R},7~{S},8~{R},8~{a}~{R})-7-isopropyl-1,4-dimethyl-3,3~{a},6,7,8,8~{a}-hexahydro-2~{H}-azulene-1,8-diol
COCONUT IDCNP0296656.1
InChIKeyYBHCVYGFEJLPAW-AHDPXTMNSA-N
InChIInChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)13(12)14(11)16/h5,9,11-14,16-17H,6-8H2,1-4H3/t11-,12-,13+,14+,15-/m0/s1
SMILESCC1=CC[C@@H](C(C)C)[C@@H](O)[C@H]2[C@H]1CC[C@]2(C)O

Properties

Molecular FormulaC15H26O2
Molecular Weight238.37
Exact Mass238.19328
Log P (ALogP)2.75
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.69
NP-likeness2.71

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassGuaiane 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 (4)

  1. 10.1016/S0031-9422(97)00257-4
  2. 10.1016/S0040-4039(03)01742-8
  3. 10.1055/S-0030-1249833
  4. 10.3136/fstr.14.499

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.