97605-25-9

CNP0213778.2 · C28H32O16 · View on COCONUT ↗

2D Structure

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Identifiers

Name	97605-25-9
IUPAC Name	6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
COCONUT ID	CNP0213778.2
InChIKey	AQQFWSYLUDMDBP-ODEMIOGVSA-N
InChI	InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1
SMILES	COC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O

Properties

Molecular Formula	C28H32O16
Molecular Weight	624.55
Exact Mass	624.16903
Log P (ALogP)	-2.08
TPSA	269.43
H-Bond Donors / Acceptors	10 / 16
Rotatable Bonds	7
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.14
NP-likeness	1.85

Classification

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

Reported in GR-MAPs Plants

Oryza sativa	as “Oryza sativa” in COCONUT

References (2)

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