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COCONUT Compound

CNP0269951.1

CNP0269951.1 · C20H24O4 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0269951.1
CAS27876-94-4
InChIKeyPANKHBYNKQNAHN-MQQNZMFNSA-N
InChIInChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
SMILESCC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O

Properties

Molecular FormulaC20H24O4
Molecular Weight328.41
Exact Mass328.16746
Log P (ALogP)4.61
TPSA74.60
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness1.36

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassMiscellaneous apocarotenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Crocus sativus as “Crocus sativus; Crocus sativus L.” in COCONUT

References (30)

  1. 10.1002/(SICI)1099-1573(200005)14:3<149::AID-PTR665>3.0.CO;2-5
  2. 10.1002/9780470744307.gat218
  3. 10.1002/biuz.19840140514
  4. 10.1002/food.19880321030
  5. 10.1007/BF00564831
  6. 10.1007/S00425-004-1299-1
  7. 10.1016/0021-9673(92)85699-T
  8. 10.1016/0021-9673(95)00044-n
  9. 10.1016/J.BMCL.2012.11.099
  10. 10.1016/J.FOODCHEM.2005.11.020
  11. 10.1016/S0021-9673(99)00600-7
  12. 10.1016/S0031-9422(00)82412-7
  13. 10.1016/S1386-1425(98)00024-9
  14. 10.1016/j.bmcl.2012.11.099
  15. 10.1016/j.foodchem.2005.11.020
  16. 10.1016/j.foodres.2010.07.033
  17. 10.1016/j.synbio.2022.02.004
  18. 10.1021/JF000922L
  19. 10.1021/JF804041G
  20. 10.1021/JF950713E
  21. 10.1021/JF960861K
  22. 10.1021/NP020188V
  23. 10.1055/S-0030-1250178
  24. 10.1055/S-2005-871248
  25. 10.1055/S-2006-957633
  26. 10.1055/S-2008-1047858
  27. 10.1081/JLC-100104376
  28. 10.1089/JOP.1999.15.143
  29. 10.1248/BPB.31.1639
  30. 10.1271/BBB1961.49.1211

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.