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COCONUT Compound

Dehydroabietinol

CNP0146610.1 · C20H30O · View on COCONUT ↗

2D Structure

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Identifiers

NameDehydroabietinol
IUPAC Name[(1~{R},4~{a}~{S},10~{a}~{R})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]methanol
COCONUT IDCNP0146610.1
CAS3772-55-2
InChIKeyWSKGRAGZAQRSED-SLFFLAALSA-N
InChIInChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1
SMILESCC(C)C1=CC=C2C(=C1)CC[C@H]1[C@](C)(CO)CCC[C@]21C

Properties

Molecular FormulaC20H30O
Molecular Weight286.46
Exact Mass286.22967
Log P (ALogP)4.81
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.83
NP-likeness2.01

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 (28)

  1. 10.1007/BF00574273
  2. 10.1007/BF00574580
  3. 10.1007/BF00576230
  4. 10.1007/BF00580109
  5. 10.1016/0031-9422(95)00795-4
  6. 10.1016/J.PHYTOCHEM.2007.07.026
  7. 10.1016/J.PHYTOL.2010.04.002
  8. 10.1016/S0031-9422(00)80837-7
  9. 10.1016/S0031-9422(00)82285-2
  10. 10.1016/S0031-9422(00)86886-7
  11. 10.1016/S0031-9422(00)89809-X
  12. 10.1016/S0031-9422(00)94835-0
  13. 10.1016/S0031-9422(00)97560-5
  14. 10.1016/S0031-9422(97)00671-7
  15. 10.1016/S0031-9422(97)84396-8
  16. 10.1016/j.bmc.2009.02.050
  17. 10.1016/j.bmc.2009.11.055
  18. 10.1016/j.phytochem.2004.10.017
  19. 10.1021/JF8024002
  20. 10.1021/NP020380X
  21. 10.1021/acs.jnatprod.7b01082
  22. 10.1021/np020380x
  23. 10.1055/S-2002-32548
  24. 10.1055/S-2003-41109
  25. 10.1055/S-2008-1034321
  26. 10.1080/10286020.2011.565747
  27. 10.1080/10412905.1999.9701135
  28. 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.