ChemFOnt: Showing chemical card for 6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000132579)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:37 UTC

Chemfont ID

CFc000132579

Molecule Identification

Common Name

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

Definition

6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on 6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₃₀H₂₄O₁₄

Average Molecular Weight

608.508

Monoisotopic Molecular Weight

608.116605453

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C30H24O14/c31-15-10-21-24(22(11-15)43-30-27(38)25(36)26(37)28(44-30)29(39)40)19(34)12-20(42-21)14-3-5-16(6-4-14)41-23(35)8-2-13-1-7-17(32)18(33)9-13/h1-12,25-28,30-33,36-38H,(H,39,40)/b8-2+

InChI Key

PVVTVXGDALOBTB-KRXBUXKQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-5-o-glucuronide
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Phenol ester
Phenoxy compound
Catechol
Styrene
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyranone
Phenol
Benzenoid
Monosaccharide
Pyran
Hydroxy acid
Monocyclic benzene moiety
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Enoate ester
Vinylogous ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.099 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.01	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.46 m³·mol⁻¹	ChemAxon
Polarizability	60.18 Å³	ChemAxon
Number of Rings	5	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

HMDB0152170

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-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000132579)

MOL for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000132579 (6-{[2-(4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}phenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)