Quercetin 7,4'-diglucoside

CNP0196730.1 · C27H30O17 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Quercetin 7,4'-diglucoside
IUPAC Name	3,5-dihydroxy-2-[3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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 ID	CNP0196730.1
CAS	42900-82-3
InChIKey	QZXHFNCQMMUANB-UINLEYECSA-N
InChI	InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1
SMILES	O=C1C(O)=C(C2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12

Properties

Molecular Formula	C27H30O17
Molecular Weight	626.52
Exact Mass	626.14830
Log P (ALogP)	-3.07
TPSA	289.66
H-Bond Donors / Acceptors	11 / 17
Rotatable Bonds	7
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.12
NP-likeness	1.59

Classification

NP Pathway	Shikimates and Phenylpropanoids
NP Superclass	Flavonoids
NP Class	Flavonols
Chemical Superclass	Phenylpropanoids and polyketides
Chemical Class	Flavonoids
Chemical Subclass	Flavonoid glycosides

Reported in GR-MAPs Plants

Hibiscus rosa-sinensis	as “Hibiscus rosa-sinensis” in COCONUT
Solanum lycopersicum	as “Solanum lycopersicum” in COCONUT

References (4)

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