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COCONUT Compound

tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside

CNP0136318.1 · C33H36O16 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nametricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside
IUPAC Name5-hydroxy-2-[4-[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3,5-dimethoxy-phenyl]-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0136318.1
InChIKeyLAITWLZASKJXLZ-QQBNPUAHSA-N
InChIInChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)25(12-34)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(10-22(27)47-20)46-33-31(42)30(41)29(40)26(13-35)49-33/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3/t25-,26+,28+,29+,30-,31+,33+/m0/s1
SMILESCOC1=CC([C@@H](O)[C@H](CO)OC2=C(OC)C=C(C3=CC(=O)C4=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4O3)C=C2OC)=CC=C1O

Properties

Molecular FormulaC33H36O16
Molecular Weight688.64
Exact Mass688.20034
Log P (ALogP)0.55
TPSA247.43
H-Bond Donors / Acceptors8 / 16
Rotatable Bonds12
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.10
NP-likeness1.72

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassLignans, neolignans and related compounds
Chemical ClassLignan glycosides
Chemical SubclassLignan glycosides

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (2)

  1. 10.1016/S0031-9422(02)00145-0
  2. 10.1038/srep20942

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.