ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid (CFc000121016)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:28 UTC

Chemfont ID

CFc000121016

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2h-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₄H₃₄O₂₀

Average Molecular Weight

762.626

Monoisotopic Molecular Weight

762.164343495

IUPAC Name

3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)C1O

InChI Identifier

InChI=1S/C34H34O20/c35-13-3-1-11(2-4-13)18-9-15(36)22-19(51-18)7-14(8-20(22)52-34-29(45)26(42)27(43)30(54-34)31(46)47)50-33-28(44)25(41)24(40)21(53-33)10-49-32(48)12-5-16(37)23(39)17(38)6-12/h1-8,18,21,24-30,33-35,37-45H,9-10H2,(H,46,47)

InChI Key

KXYSSPWCGGKOTJ-UHFFFAOYSA-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
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Monohydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Galloyl ester
Gallic acid or derivatives
Chromone
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Chromane
1-benzopyran
Benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Aryl alkyl ketone
Aryl ketone
Benzoyl
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Dicarboxylic acid or derivatives
Oxane
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Polyol
Ether
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140607)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	1.02	ALOGPS
logP	-0.45	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.71	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.21 m³·mol⁻¹	ChemAxon
Polarizability	71.63 Å³	ChemAxon
Number of Rings	6	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

HMDB0140607

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 3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid (CFc000121016)

MOL for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000121016 (3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid)