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COCONUT Compound

CNP0343392.3

CNP0343392.3 · C10H20O7P2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0343392.3
CAS763-10-0
InChIKeyGVVPGTZRZFNKDS-JXMROGBWSA-N
InChIInChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O

Properties

Molecular FormulaC10H20O7P2
Molecular Weight314.21
Exact Mass314.06843
Log P (ALogP)2.91
TPSA113.29
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.47
NP-likeness2.13

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
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 (19)

  1. 10.1007/BF00269709
  2. 10.1007/BF00334364
  3. 10.1007/BF02173971
  4. 10.1007/S10529-014-1533-2
  5. 10.1007/S11306-016-1051-4
  6. 10.1016/0014-5793(88)80192-3
  7. 10.1016/0031-9422(86)80017-6
  8. 10.1016/J.GENE.2013.06.080
  9. 10.1016/J.PHYTOCHEM.2018.07.015
  10. 10.1016/S0378-1119(96)00624-5
  11. 10.1038/NBT.2488
  12. 10.1099/13500872-140-2-331
  13. 10.1111/J.1432-1033.1995.238_1.X
  14. 10.1128/JB.172.12.6704-6712.1990
  15. 10.1128/JB.177.8.2064-2073.1995
  16. 10.1186/1471-2229-11-45
  17. 10.1186/S12870-018-1412-4
  18. 10.1371/JOURNAL.PONE.0207097
  19. 10.3390/MOLECULES23102677

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.