ChemFOnt: Showing chemical card for [1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium (CFc000105501)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:28 UTC

Chemfont ID

CFc000105501

Molecule Identification

Common Name

Definition

[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of {[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2h-chromen-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium. It is generated by Liver carboxylesterase 1 (P23141) enzyme via a hydrolysis-of-carboxylic-acid-ester-pattern1 reaction. This hydrolysis-of-carboxylic-acid-ester-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₃₇O₁₇

Average Molecular Weight

741.674

Monoisotopic Molecular Weight

741.202526152

IUPAC Name

Traditional Name

CAS Registry Number

None

SMILES

OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(C[O+]=C(O)C=CC4=CC=C(O)C=C4)C(O)C(O)C2O)C(O3)=C2C=CC(=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)35(52-25)50-23-12-20(40)11-22-21(23)13-24(34(49-22)17-4-8-19(39)9-5-17)51-36-33(47)31(45)29(43)26(53-36)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1

InChI Key

HFGYRTHYZMEEPZ-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
Quinomethane
P-quinomethane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Acetal
Carboximidic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aldehyde
Carbonyl group
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125092)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	1.81	ALOGPS
logP	-4.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	195.5 m³·mol⁻¹	ChemAxon
Polarizability	71.41 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

HMDB0125092

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084009

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

73656841

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium (CFc000105501)

MOL for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

3D MOL for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

3D SDF for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

3D-SDF for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

PDB for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

3D PDB for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

SMILES for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

INCHI for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

Structure for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)

3D Structure for CFc000105501 ([1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium)