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COCONUT Compound

CNP0204500.2

CNP0204500.2 · C12H16O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0204500.2
CAS5273-86-9
InChIKeyRKFAZBXYICVSKP-WAYWQWQTSA-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

Acorus calamus as “Acorus Calamus; Acorus calamus L.; Acorus calamus var. angustatus” in COCONUT
Daucus carota as “Daucus carota; Daucus carota subsp. sativus (Hoffm.) Schuebl. & G. Martens” in COCONUT

References (37)

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  9. 10.1016/S0031-9422(00)85528-4
  10. 10.1016/S0031-9422(00)95023-4
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  12. 10.1016/S0031-9422(02)00571-X
  13. 10.1016/S0031-9422(96)00401-3
  14. 10.1016/S0031-9422(96)00450-5
  15. 10.1016/S0031-9422(97)00172-6
  16. 10.1016/S0731-7085(98)00161-7
  17. 10.1016/j.indcrop.2013.03.010
  18. 10.1021/JF035204O
  19. 10.1021/NP0401765
  20. 10.1021/NP50018A007
  21. 10.1021/np50115a019
  22. 10.1055/S-2006-962742
  23. 10.1080/00021369.1989.10869813
  24. 10.1080/10286020310001596015
  25. 10.1080/10412905.1995.9698478
  26. 10.1135/CCCC19611021
  27. 10.1186/1752-153X-7-61
  28. 10.1248/BPB.20.776
  29. 10.1248/YAKUSHI1947.107.3_209
  30. 10.1248/YAKUSHI1947.107.3_219
  31. 10.1248/YAKUSHI1947.107.3_227
  32. 10.1248/YAKUSHI1947.87.12_1535
  33. 10.1248/YAKUSHI1947.90.11_1367
  34. 10.1271/NOGEIKAGAKU1924.63.185
  35. 10.1515/ZNC-1984-7-803
  36. 10.1515/ZNC-1988-5-604
  37. 10.3109/10408447709082600

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.