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COCONUT Compound

CNP0343387.2

CNP0343387.2 · C20H36O7P2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0343387.2
CAS6699-20-3
InChIKeyOINNEUNVOZHBOX-QIRCYJPOSA-N
InChIInChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O

Properties

Molecular FormulaC20H36O7P2
Molecular Weight450.45
Exact Mass450.19363
Log P (ALogP)6.36
TPSA113.29
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.21
NP-likeness1.50

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassBactoprenols
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (18)

  1. 10.1007/BF00334364
  2. 10.1007/BF02173971
  3. 10.1007/S00344-018-9847-2
  4. 10.1007/S11306-016-1051-4
  5. 10.1016/J.PHYTOCHEM.2007.10.005
  6. 10.1016/J.PHYTOCHEM.2016.02.011
  7. 10.1016/S0378-1119(96)00624-5
  8. 10.1021/ACS.ORGLETT.6B00181
  9. 10.1021/JA3116636
  10. 10.1038/NBT.2488
  11. 10.1074/JBC.272.35.21706
  12. 10.1099/13500872-140-2-331
  13. 10.1111/J.1432-1033.1995.238_1.X
  14. 10.1111/TPJ.13200
  15. 10.1128/JB.172.12.6704-6712.1990
  16. 10.1128/JB.177.8.2064-2073.1995
  17. 10.1371/JOURNAL.PONE.0207097
  18. 10.3390/TOXINS7082701

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.