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COCONUT Compound

Coniferin

CNP0400662.1 · C16H22O8 · View on COCONUT ↗

2D Structure

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Identifiers

NameConiferin
IUPAC Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[(~{E})-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol
COCONUT IDCNP0400662.1
CAS531-29-3, 124151-33-3
InChIKeySFLMUHDGSQZDOW-FAOXUISGSA-N
InChIInChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
SMILESCOC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC16H22O8
Molecular Weight342.34
Exact Mass342.13147
Log P (ALogP)-1.12
TPSA128.84
H-Bond Donors / Acceptors5 / 8
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness1.96

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCinnamyl alcohols
Chemical SubclassCinnamyl alcohols

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (74)

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  2. 10.1002/(SICI)1099-1573(1998)12:1+<S138::AID-PTR276>3.0.CO;2-5
  3. 10.1002/CBDV.200800139
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  23. 10.1016/0031-9422(90)85343-E
  24. 10.1016/0031-9422(91)80018-V
  25. 10.1016/J.JPBA.2019.03.056
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  31. 10.1016/S0031-9422(96)00388-3
  32. 10.1016/S0031-9422(97)00362-2
  33. 10.1016/S0031-9422(97)00957-6
  34. 10.1016/S0031-9422(98)00092-2
  35. 10.1016/S0305-1978(96)00094-4
  36. 10.1016/S0378-8741(00)00251-8
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  38. 10.1016/j.bmcl.2014.05.077
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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.