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COCONUT Compound

CNP0337918.1

CNP0337918.1 · C21H20O6 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0337918.1
CAS458-37-7
InChIKeyVFLDPWHFBUODDF-FCXRPNKRSA-N
InChIInChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
SMILESCOC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(OC)=C2)=CC=C1O

Properties

Molecular FormulaC21H20O6
Molecular Weight368.39
Exact Mass368.12599
Log P (ALogP)3.37
TPSA93.06
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness0.72

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassDiarylheptanoids
NP ClassLinear diarylheptanoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Murraya koenigii as “Murraya koenigii” in COCONUT
Acorus calamus as “Acorus Calamus” in COCONUT
Zingiber zerumbet as “Zingiber zerumbet” in COCONUT
Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (87)

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  2. 10.1002/ARDP.19322700710
  3. 10.1002/ARDP.19392770205
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  5. 10.1002/JCB.10638
  6. 10.1002/PRAC.18700020104
  7. 10.1007/BF01332943
  8. 10.1007/BF02265692
  9. 10.1007/BF02290463
  10. 10.1007/BF02536132
  11. 10.1016/0021-9673(96)00103-3
  12. 10.1016/0031-9422(92)83748-N
  13. 10.1016/0031-9422(93)85179-U
  14. 10.1016/0278-6915(85)90245-5
  15. 10.1016/0304-3835(85)90159-4
  16. 10.1016/0304-3835(95)03827-J
  17. 10.1016/0378-8741(95)01320-2
  18. 10.1016/0969-806X(95)00238-S
  19. 10.1016/J.BMC.2017.05.009
  20. 10.1016/J.BMCL.2012.02.064
  21. 10.1016/J.BMCL.2016.08.019
  22. 10.1016/J.PHYMED.2007.08.002
  23. 10.1016/S0021-9673(98)00540-8
  24. 10.1016/S0021-9673(99)00071-0
  25. 10.1016/S0031-9422(00)83937-0
  26. 10.1016/S0176-1617(86)80047-5
  27. 10.1016/S0192-0561(99)00050-8
  28. 10.1016/S0304-3940(01)01677-9
  29. 10.1016/S0944-7113(00)80048-3
  30. 10.1016/S0968-0896(00)00306-0
  31. 10.1016/j.bmc.2017.05.009
  32. 10.1016/j.bmcl.2016.08.019
  33. 10.1021/ACS.JNATPROD.6B00204
  34. 10.1021/ACS.JNATPROD.6B00249
  35. 10.1021/ACS.JNATPROD.6B00783
  36. 10.1021/ACS.JNATPROD.6B00801
  37. 10.1021/ACS.JNATPROD.7B00054
  38. 10.1021/ACS.JNATPROD.7B00196
  39. 10.1021/ED077P359
  40. 10.1021/JF00020A008

Showing 40 of 87. 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.