ChemFOnt: Showing chemical card for 6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000107885)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:25:57 UTC

Chemfont ID

CFc000107885

Molecule Identification

Common Name

6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via a -13-dicarbonyl-c-glucuronidation reaction. This -13-dicarbonyl-c-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₀H₃₀O₂₀

Average Molecular Weight

710.55

Monoisotopic Molecular Weight

710.133043366

IUPAC Name

6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

OC1C(COC(=O)C(C2OC(C(O)C(O)C2O)C(O)=O)C(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H30O20/c31-9-3-1-8(2-4-9)23-25(17(35)14-11(33)5-10(32)6-12(14)47-23)50-30-22(40)18(36)16(34)13(48-30)7-46-29(45)15(27(41)42)24-20(38)19(37)21(39)26(49-24)28(43)44/h1-6,13,15-16,18-22,24,26,30-34,36-40H,7H2,(H,41,42)(H,43,44)

InChI Key

WWXBAMQTJFCKJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Saccharolipid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
C-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
C-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Pyran
Hydroxy acid
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127476)

Plant

Plant (HMDB: HMDB0127476)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.84 g/L	ALOGPS
logP	0.69	ALOGPS
logP	-1.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	336.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.31 m³·mol⁻¹	ChemAxon
Polarizability	63.77 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

HMDB0127476

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086339

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

131833828

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000107885)

MOL for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000107885 (6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)