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COCONUT Compound

CNP0238987.2

CNP0238987.2 · C15H28O7P2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0238987.2
CAS372-97-4
InChIKeyVWFJDQUYCIWHTN-YFVJMOTDSA-N
InChIInChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O

Properties

Molecular FormulaC15H28O7P2
Molecular Weight382.33
Exact Mass382.13103
Log P (ALogP)4.63
TPSA113.29
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds11
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.35
NP-likeness1.82

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassFarnesane sesquiterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Artemisia annua as “Artemisia Annua” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (27)

  1. 10.1006/abio.1997.2314
  2. 10.1007/BF00334364
  3. 10.1007/BF02173971
  4. 10.1007/S11306-016-1051-4
  5. 10.1016/0031-9422(81)85214-4
  6. 10.1016/J.PHYTOCHEM.2015.02.003
  7. 10.1016/S0378-1119(96)00624-5
  8. 10.1021/BI000992L
  9. 10.1021/JA901313V
  10. 10.1021/NP049721S
  11. 10.1021/NP050404A
  12. 10.1021/NP060229D
  13. 10.1021/NP060464W
  14. 10.1021/NP9905665
  15. 10.1038/MSB.2011.65
  16. 10.1038/NBT.2488
  17. 10.1038/NCHEMBIO.2007.29
  18. 10.1038/SREP40851
  19. 10.1038/msb.2011.65
  20. 10.1074/JBC.M112.415836
  21. 10.1099/13500872-140-2-331
  22. 10.1111/J.1432-1033.1995.238_1.X
  23. 10.1128/JB.172.12.6704-6712.1990
  24. 10.1128/JB.177.8.2064-2073.1995
  25. 10.1371/JOURNAL.PONE.0207097
  26. 10.1371/JOURNAL.PONE.0219973
  27. 10.3390/MOLECULES22060940

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.