ChemFOnt: Showing chemical card for 6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000117037)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:26 UTC

Chemfont ID

CFc000117037

Molecule Identification

Common Name

6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{4-[(1e)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of [6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate. 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
6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₄₄O₂₄

Average Molecular Weight

932.79

Monoisotopic Molecular Weight

932.222252297

IUPAC Name

Traditional Name

6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H44O24/c43-12-23-28(49)33(54)38(37(63-23)27-20(47)11-22-26(30(27)51)19(46)10-21(62-22)15-4-7-17(44)18(45)9-15)65-42-35(56)31(52)29(50)24(64-42)13-60-25(48)8-3-14-1-5-16(6-2-14)61-41-36(57)32(53)34(55)39(66-41)40(58)59/h1-11,23-24,28-29,31-39,41-45,47,49-57H,12-13H2,(H,58,59)/b8-3+

InChI Key

QZHIIHRSWXWHSB-FPYGCLRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136628)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.32 g/L	ALOGPS
logP	0.84	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	399.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	213.99 m³·mol⁻¹	ChemAxon
Polarizability	89.32 Å³	ChemAxon
Number of Rings	7	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

HMDB0136628

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-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000117037)

MOL for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000117037 (6-{4-[(1E)-3-{[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)