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COCONUT Compound

7-oxodehydroabietinol

CNP0292054.1 · C20H28O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name7-oxodehydroabietinol
IUPAC Name(1~{R},4~{a}~{S},10~{a}~{R})-1-(hydroxymethyl)-7-isopropyl-1,4~{a}-dimethyl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthren-9-one
COCONUT IDCNP0292054.1
CAS33980-71-1
InChIKeyPRZSMDYEVUSNJM-SLFFLAALSA-N
InChIInChI=1S/C20H28O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,18,21H,5,8-9,11-12H2,1-4H3/t18-,19-,20+/m0/s1
SMILESCC(C)C1=CC=C2C(=C1)C(=O)C[C@H]1[C@](C)(CO)CCC[C@]21C

Properties

Molecular FormulaC20H28O2
Molecular Weight300.44
Exact Mass300.20893
Log P (ALogP)4.45
TPSA37.30
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.88
NP-likeness2.08

Classification

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

Reported in GR-MAPs Plants

Asparagus racemosus as “Asparagus racemosus” in COCONUT

References (6)

  1. 10.1016/J.PHYTOCHEM.2007.07.026
  2. 10.1016/S0031-9422(97)84396-8
  3. 10.1016/j.phytochem.2004.10.017
  4. 10.1055/S-2008-1034321
  5. 10.1080/10286020.2011.565747
  6. 10.1080/14786410512331330675

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.