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COCONUT Compound

SUGIOL

CNP0229665.3 · C20H28O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameSUGIOL
IUPAC Name(4~{a}~{S},10~{a}~{S})-6-hydroxy-7-isopropyl-1,1,4~{a}-trimethyl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthren-9-one
COCONUT IDCNP0229665.3
CAS511-05-7
InChIKeyIPEHJNRNYPOFII-AZUAARDMSA-N
InChIInChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1
SMILESCC(C)C1=CC2=C(C=C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O

Properties

Molecular FormulaC20H28O2
Molecular Weight300.44
Exact Mass300.20893
Log P (ALogP)5.19
TPSA37.30
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.77
NP-likeness2.44

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
Azadirachta indica as “Azadirachta indica” in COCONUT

References (79)

  1. 10.1002/(SICI)1099-1573(199611)10:7<604::AID-PTR922>3.0.CO;2-C
  2. 10.1002/CHIN.200303162
  3. 10.1002/HLCA.200390214
  4. 10.1002/JCCS.197500043
  5. 10.1002/JCCS.198200036
  6. 10.1002/MRC.1236
  7. 10.1016/0031-9422(75)85256-3
  8. 10.1016/0031-9422(82)85223-0
  9. 10.1016/0031-9422(83)80033-8
  10. 10.1016/0031-9422(91)85049-6
  11. 10.1016/0031-9422(92)83103-6
  12. 10.1016/0031-9422(94)00854-M
  13. 10.1016/0031-9422(95)00298-L
  14. 10.1016/0031-9422(95)00416-5
  15. 10.1016/0031-9422(95)00795-4
  16. 10.1016/0031-9422(95)00877-2
  17. 10.1016/0040-4020(60)85006-5
  18. 10.1016/J.BMC.2011.06.067
  19. 10.1016/J.BMCL.2005.02.057
  20. 10.1016/J.BMCL.2013.10.040
  21. 10.1016/J.CCLET.2010.03.007
  22. 10.1016/J.PHYTOCHEM.2005.11.005
  23. 10.1016/J.PHYTOCHEM.2006.07.020
  24. 10.1016/J.PHYTOCHEM.2007.07.026
  25. 10.1016/J.PHYTOCHEM.2010.08.012
  26. 10.1016/J.PHYTOL.2010.04.002
  27. 10.1016/J.PHYTOL.2010.08.002
  28. 10.1016/J.TET.2011.11.058
  29. 10.1016/S0031-9422(00)86934-4
  30. 10.1016/S0031-9422(00)86989-7
  31. 10.1016/S0031-9422(00)89538-2
  32. 10.1016/S0031-9422(00)89808-8
  33. 10.1016/S0031-9422(00)90849-5
  34. 10.1016/S0031-9422(00)91124-5
  35. 10.1016/S0031-9422(00)94548-5
  36. 10.1016/S0031-9422(00)94837-4
  37. 10.1016/S0031-9422(00)97825-7
  38. 10.1016/S0031-9422(03)00225-5
  39. 10.1016/S0031-9422(96)00609-7
  40. 10.1016/S0031-9422(97)01056-X

Showing 40 of 79. See all references on COCONUT.

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.