[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl] (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

CNP0562245.1 · C22H20O12 · View on COCONUT ↗

2D Structure

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Identifiers

Name	[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl] (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
IUPAC Name	[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl] (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-carboxylate
COCONUT ID	CNP0562245.1
InChIKey	VRQTVRQHOMPNPB-SXFAUFNYSA-N
InChI	InChI=1S/C22H20O12/c1-31-22-19(29)17(27)18(28)20(34-22)21(30)33-14-4-8(2-3-10(14)24)13-7-12(26)16-11(25)5-9(23)6-15(16)32-13/h2-7,17-20,22-25,27-29H,1H3/t17-,18-,19+,20-,22+/m0/s1
SMILES	CO[C@@H]1O[C@H](C(=O)OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular Formula	C22H20O12
Molecular Weight	476.39
Exact Mass	476.09548
Log P (ALogP)	-0.06
TPSA	196.35
H-Bond Donors / Acceptors	6 / 12
Rotatable Bonds	4
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.22
NP-likeness	1.55

Classification

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

Reported in GR-MAPs Plants

Vitex negundo	as “Vitex negundo” 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