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COCONUT Compound

CNP0204500.1

CNP0204500.1 · C12H16O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0204500.1
CAS2883-98-9
InChIKeyRKFAZBXYICVSKP-AATRIKPKSA-N
InChIInChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
SMILESC/C=C/C1=CC(OC)=C(OC)C=C1OC

Properties

Molecular FormulaC12H16O3
Molecular Weight208.26
Exact Mass208.10994
Log P (ALogP)2.75
TPSA27.69
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.76
NP-likeness0.43

Classification

NP PathwayPolyketides
NP Superclass
NP Class
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (42)

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  3. 10.1002/JPS.3080160505
  4. 10.1002/PTR.2650090604
  5. 10.1007/S12298-013-0164-8
  6. 10.1007/bf00988003
  7. 10.1016/0031-9422(90)85233-6
  8. 10.1016/0031-9422(91)83180-S
  9. 10.1016/J.CHROMA.2004.03.057
  10. 10.1016/J.INDCROP.2014.04.048
  11. 10.1016/S0031-9422(00)00105-9
  12. 10.1016/S0031-9422(00)80112-0
  13. 10.1016/S0031-9422(00)85528-4
  14. 10.1016/S0031-9422(00)95023-4
  15. 10.1016/S0031-9422(00)97975-5
  16. 10.1016/S0031-9422(96)00401-3
  17. 10.1016/S0031-9422(96)00450-5
  18. 10.1016/S0031-9422(97)00075-7
  19. 10.1016/S0031-9422(97)00172-6
  20. 10.1016/S0731-7085(98)00161-7
  21. 10.1021/JF020209R
  22. 10.1021/NP0401765
  23. 10.1021/NP0401765.S001
  24. 10.1021/NP50018A007
  25. 10.1021/np0401765
  26. 10.1055/S-0028-1097281
  27. 10.1055/S-0028-1099525
  28. 10.1080/10286020310001596015
  29. 10.1080/10412905.1995.9698478
  30. 10.1080/10412905.2003.9698598
  31. 10.1135/CCCC19611021
  32. 10.1186/1752-153X-7-61
  33. 10.1248/BPB.20.776
  34. 10.1248/YAKUSHI1881.1926.531_380
  35. 10.1248/YAKUSHI1881.1926.538_1003
  36. 10.1248/YAKUSHI1947.107.3_209
  37. 10.1248/YAKUSHI1947.107.3_227
  38. 10.1248/YAKUSHI1947.87.12_1535
  39. 10.1248/YAKUSHI1947.90.11_1367
  40. 10.1271/NOGEIKAGAKU1924.63.185

Showing 40 of 42. See all references on COCONUT.

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.