[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

CNP0212589.1 · C23H22O11 · View on COCONUT ↗

2D Structure

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Identifiers

Name	[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
IUPAC Name	[(2~{S},3~{R},4~{R},5~{S},6~{S})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] acetate
COCONUT ID	CNP0212589.1
CAS	135618-16-5
InChIKey	APRVHMRKRPHQLM-NDUFOHEISA-N
InChI	InChI=1S/C23H22O11/c1-9-17(28)21(32-10(2)24)19(30)23(31-9)34-22-18(29)16-14(27)7-13(26)8-15(16)33-20(22)11-3-5-12(25)6-4-11/h3-9,17,19,21,23,25-28,30H,1-2H3/t9-,17-,19+,21+,23-/m0/s1
SMILES	CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H]1O

Properties

Molecular Formula	C23H22O11
Molecular Weight	474.42
Exact Mass	474.11621
Log P (ALogP)	1.35
TPSA	176.12
H-Bond Donors / Acceptors	5 / 11
Rotatable Bonds	4
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.35
NP-likeness	2.14

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

Zingiber zerumbet	as “Zingiber zerumbet” in COCONUT

References (6)

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