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COCONUT Compound

Santin

CNP0224273.0 · C18H16O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameSantin
IUPAC Name5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
COCONUT IDCNP0224273.0
CAS27782-63-4
InChIKeyDWZAJFZEYZIHPO-UHFFFAOYSA-N
InChIInChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
SMILESCOC1=CC=C(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)C=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-likeness1.22

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (62)

  1. 10.1002/CHIN.200402242
  2. 10.1007/S10600-007-0082-5
  3. 10.1016/0031-9422(83)80234-9
  4. 10.1016/0031-9422(90)80042-F
  5. 10.1016/0031-9422(91)83015-D
  6. 10.1016/0031-9422(92)80203-Q
  7. 10.1016/0031-9422(92)80274-I
  8. 10.1016/0031-9422(92)80274-i
  9. 10.1016/0031-9422(93)00074-P
  10. 10.1016/0305-1978(88)90007-5
  11. 10.1016/0305-1978(88)90034-8
  12. 10.1016/0305-1978(88)90071-3
  13. 10.1016/0305-1978(95)00044-U
  14. 10.1016/J.BMCL.2011.10.072
  15. 10.1016/J.BSE.2007.11.006
  16. 10.1016/J.EJMECH.2015.01.012
  17. 10.1016/J.EJMECH.2017.11.071
  18. 10.1016/J.JEP.2017.02.023
  19. 10.1016/J.PHYTOCHEM.2007.04.013
  20. 10.1016/J.PHYTOL.2013.12.008
  21. 10.1016/S0031-9422(00)81432-6
  22. 10.1016/S0031-9422(00)81695-7
  23. 10.1016/S0031-9422(00)82480-2
  24. 10.1016/S0031-9422(00)83143-X
  25. 10.1016/S0031-9422(00)84507-0
  26. 10.1016/S0031-9422(00)84740-8
  27. 10.1016/S0031-9422(01)00389-2
  28. 10.1016/S0031-9422(01)00415-0
  29. 10.1016/S0031-9422(03)00208-5
  30. 10.1016/S0031-9422(99)00021-7
  31. 10.1016/S0031-9422(99)00474-4
  32. 10.1016/S0040-4039(01)87456-6
  33. 10.1016/S0300-9084(71)80157-8
  34. 10.1016/S0305-1978(02)00178-3
  35. 10.1016/S0305-1978(98)00112-4
  36. 10.1016/j.bse.2007.11.006
  37. 10.1016/j.ejmech.2015.01.012
  38. 10.1016/j.ejmech.2017.11.071
  39. 10.1016/j.indcrop.2015.10.011
  40. 10.1016/j.jep.2017.02.023

Showing 40 of 62. 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.