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COCONUT Compound

Pachypodol

CNP0392086.0 · C18H16O7 · View on COCONUT ↗

2D Structure

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Identifiers

NamePachypodol
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one
COCONUT IDCNP0392086.0
CAS33708-72-4
InChIKeyKQFUXLQBMQGNRT-UHFFFAOYSA-N
InChIInChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
SMILESCOC1=CC(O)=C2C(=O)C(OC)=C(C3=CC=C(O)C(OC)=C3)OC2=C1

Properties

Molecular FormulaC18H16O7
Molecular Weight344.32
Exact Mass344.08960
Log P (ALogP)2.90
TPSA98.36
H-Bond Donors / Acceptors2 / 7
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness1.21

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Mucuna pruriens as “Mucuna prurita” in COCONUT
Artemisia annua as “Artemisia Annua; Artemisia annua L.” in COCONUT

References (74)

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  8. 10.1016/0031-9422(73)80403-0
  9. 10.1016/0031-9422(80)85088-6
  10. 10.1016/0031-9422(81)80052-0
  11. 10.1016/0031-9422(86)88032-3
  12. 10.1016/0031-9422(89)80084-6
  13. 10.1016/0031-9422(89)85044-7
  14. 10.1016/0305-1978(92)90015-6
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  21. 10.1016/S0031-9422(00)86519-X
  22. 10.1016/S0031-9422(00)86815-6
  23. 10.1016/S0031-9422(00)97111-5
  24. 10.1016/S0031-9422(02)00516-2
  25. 10.1016/S0031-9422(02)00666-0
  26. 10.1016/S0031-9422(96)00745-5
  27. 10.1016/S0031-9422(97)01047-9
  28. 10.1016/S0031-9422(99)00110-7
  29. 10.1016/S0305-1978(01)00040-0
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  31. 10.1016/S0305-1978(97)00062-8
  32. 10.1016/S0305-1978(99)00075-7
  33. 10.1016/S0367-326X(99)00010-6
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  35. 10.1016/s0031-9422(00)83141-6
  36. 10.1016/s0031-9422(00)97111-5
  37. 10.1016/s0305-1978(97)00062-8
  38. 10.1021/ACS.JAFC.5B02842
  39. 10.1021/JF051897S
  40. 10.1021/JF990160Y

Showing 40 of 74. 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.