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COCONUT Compound

(E)-Isoconiferin

CNP0154053.2 · C16H22O8 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(E)-Isoconiferin
IUPAC Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)allyloxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0154053.2
CAS113349-27-2
InChIKeyJOIDTHZGWZZGMU-FAOXUISGSA-N
InChIInChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
SMILESCOC1=CC(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O

Properties

Molecular FormulaC16H22O8
Molecular Weight342.34
Exact Mass342.13147
Log P (ALogP)-0.77
TPSA128.84
H-Bond Donors / Acceptors5 / 8
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness1.95

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acyl glycosides

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (8)

  1. 10.1002/HLCA.200890018
  2. 10.1016/0031-9422(95)00144-V
  3. 10.1016/0031-9422(96)00122-7
  4. 10.1016/S0031-9422(00)00192-8
  5. 10.1016/S0031-9422(98)00092-2
  6. 10.1016/s0031-9422(98)00092-2
  7. 10.3987/COM-04-10205
  8. 10.5012/BKCS.2012.33.1.278

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.