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COCONUT Compound

ROYLEANONE

CNP0560642.1 · C20H28O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameROYLEANONE
IUPAC Name(4~{b}~{S},8~{a}~{S})-1-hydroxy-2-isopropyl-4~{b},8,8-trimethyl-5,6,7,8~{a},9,10-hexahydrophenanthrene-3,4-dione
COCONUT IDCNP0560642.1
CAS6812-87-9
InChIKeyXBJOAZYNSZDFSF-RBZFPXEDSA-N
InChIInChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2

Properties

Molecular FormulaC20H28O3
Molecular Weight316.44
Exact Mass316.20384
Log P (ALogP)4.53
TPSA54.37
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness2.60

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 (23)

  1. 10.1007/BF00779129
  2. 10.1016/0031-9422(83)80033-8
  3. 10.1016/0031-9422(88)80797-0
  4. 10.1016/0031-9422(89)85035-6
  5. 10.1016/0031-9422(95)00416-5
  6. 10.1016/J.BMC.2011.06.067
  7. 10.1016/J.BMCL.2013.10.040
  8. 10.1016/S0031-9422(00)81143-7
  9. 10.1016/S0031-9422(00)82491-7
  10. 10.1016/S0031-9422(00)83501-3
  11. 10.1016/S0031-9422(00)90652-6
  12. 10.1016/S0031-9422(00)90672-1
  13. 10.1016/S0031-9422(00)94547-3
  14. 10.1016/S0031-9422(00)98103-2
  15. 10.1016/S0031-9422(96)00467-0
  16. 10.1016/S0031-9422(99)00135-1
  17. 10.1016/S0944-7113(99)80009-9
  18. 10.1021/NP50072A036
  19. 10.1055/S-2006-957435
  20. 10.1055/S-2006-962111
  21. 10.1055/S-2006-962494
  22. 10.1111/J.1742-7843.2004.PTO940605.X
  23. 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.