tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside

CNP0119976.1 · C33H36O16 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name	tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside
IUPAC Name	5,7-dihydroxy-2-[4-[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]ethoxy]-3,5-dimethoxy-phenyl]chromen-4-one
COCONUT ID	CNP0119976.1
InChIKey	WTKUHKWWAMSHEE-XBQYKTMKSA-N
InChI	InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)26(13-46-33-31(42)30(41)29(40)25(12-34)49-33)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(35)10-22(27)47-20/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3/t25-,26+,28-,29-,30+,31-,33-/m1/s1
SMILES	COC1=CC([C@@H](O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC2=C(OC)C=C(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)C=C2OC)=CC=C1O

Properties

Molecular Formula	C33H36O16
Molecular Weight	688.64
Exact Mass	688.20034
Log P (ALogP)	0.90
TPSA	247.43
H-Bond Donors / Acceptors	8 / 16
Rotatable Bonds	12
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.10
NP-likeness	1.61

Classification

NP Pathway	Shikimates and Phenylpropanoids
NP Superclass	Flavonoids
NP Class	Flavones
Chemical Superclass	Lignans, neolignans and related compounds
Chemical Class	Lignan glycosides
Chemical Subclass	Lignan glycosides

Reported in GR-MAPs Plants

Oryza sativa	as “Oryza sativa” in COCONUT

References (1)

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.

COCONUT Compound