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COCONUT Compound

dihydroxy-isopropyl-dimethyl-[?]one

CNP0240895.3 · C20H26O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namedihydroxy-isopropyl-dimethyl-[?]one
IUPAC Name(1~{R})-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one
COCONUT IDCNP0240895.3
InChIKeyXUSYGBPHQBWGAD-RUZSNYSVSA-N
InChIInChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13?,14?,20-/m1/s1
SMILESCC(C)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)C1CC2OC3=O

Properties

Molecular FormulaC20H26O4
Molecular Weight330.42
Exact Mass330.18311
Log P (ALogP)4.29
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness2.67

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassAbietane diterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTerpene lactones

Reported in GR-MAPs Plants

Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (4)

  1. 10.1007/BF01201765
  2. 10.1021/JF051513Y
  3. 10.1021/JF100332W
  4. 10.5424/SJAR/2005031-130

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.