ChemFOnt: Showing chemical card for 6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128517)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:59 UTC

Chemfont ID

CFc000128517

Molecule Identification

Common Name

6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Based on a literature review very few articles have been published on 6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₄H₂₀O₁₄

Average Molecular Weight

532.41

Monoisotopic Molecular Weight

532.085305324

IUPAC Name

6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxochromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=C(OC2=CC3=C(OC2=O)C=C(O)C(O)=C3)C=C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C24H20O14/c25-11-6-10-7-16(23(34)36-15(10)8-12(11)26)35-14-3-1-9(5-13(14)27)2-4-17(28)37-24-20(31)18(29)19(30)21(38-24)22(32)33/h1-8,18-21,24-27,29-31H,(H,32,33)/b4-2+

InChI Key

NJEHGNYJXUSYEE-DUXPYHPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
1-o-glucuronide
O-glucuronide
6,7-dihydroxycoumarin
Glucuronic acid or derivatives
7-hydroxycoumarin
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycoumarin
Cinnamic acid ester
Coumarin
Diaryl ether
1-benzopyran
Benzopyran
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Monosaccharide
Oxane
Monocyclic benzene moiety
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148108)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	1.77	ALOGPS
logP	0.88	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.02 m³·mol⁻¹	ChemAxon
Polarizability	49.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0148108

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128517)

MOL for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000128517 (6-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)