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COCONUT Compound

7-Acetylhorminone

CNP0388814.1 · C22H30O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name7-Acetylhorminone
IUPAC Name[(4~{a}~{S},9~{R},10~{a}~{S})-6-hydroxy-7-isopropyl-1,1,4~{a}-trimethyl-5,8-dioxo-2,3,4,9,10,10~{a}-hexahydrophenanthren-9-yl] acetate
COCONUT IDCNP0388814.1
CAS6812-88-0
InChIKeyXDBVTCDGDQLEKG-QLEMLULZSA-N
InChIInChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,25H,7-10H2,1-6H3/t13-,14+,22+/m1/s1
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O

Properties

Molecular FormulaC22H30O5
Molecular Weight374.48
Exact Mass374.20932
Log P (ALogP)4.07
TPSA80.67
H-Bond Donors / Acceptors1 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness2.90

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (18)

  1. 10.1016/0031-9422(88)80617-4
  2. 10.1016/0031-9422(89)80052-4
  3. 10.1016/0040-4020(75)80117-7
  4. 10.1016/J.BMC.2011.06.067
  5. 10.1016/S0031-9422(00)81854-3
  6. 10.1016/S0031-9422(00)90438-2
  7. 10.1016/S0031-9422(03)00225-5
  8. 10.1016/S0031-9422(99)00135-1
  9. 10.1016/S0031-9422(99)00343-X
  10. 10.1016/S0031-9422(99)00453-7
  11. 10.1016/j.bmc.2011.06.067
  12. 10.1021/NP0004956
  13. 10.1021/np0004956
  14. 10.1055/S-0032-1328063
  15. 10.1055/S-2001-18359
  16. 10.1055/S-2002-34408
  17. 10.1055/S-2008-1074842
  18. 10.1248/CPB.46.107

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.