ChemFOnt: Showing chemical card for [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium (CFc000105606)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:37 UTC

Chemfont ID

CFc000105606

Molecule Identification

Common Name

[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium

Definition

[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5h-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5h-chromen-3-yl]oxy}-6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)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 humans and human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₃₇O₁₉

Average Molecular Weight

773.672

Monoisotopic Molecular Weight

773.192355392

IUPAC Name

Traditional Name

[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium

CAS Registry Number

None

SMILES

OCC1OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C(OC2OC(C[O+]=C(O)C=CC3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O19/c37-12-25-28(45)31(48)34(55-35-32(49)30(47)29(46)26(54-35)13-50-27(44)6-2-14-1-4-18(39)21(42)7-14)36(53-25)52-24-11-17-20(41)9-16(38)10-23(17)51-33(24)15-3-5-19(40)22(43)8-15/h1-11,25-26,28-32,34-37,45-49H,12-13H2,(H5-,38,39,40,41,42,43,44)/p+1

InChI Key

NIQSOGMRKTZUNY-UHFFFAOYSA-O

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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
Glycosyl compound
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboximidic acid
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125197)

Plant

Plant (HMDB: HMDB0125197)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	1.45	ALOGPS
logP	-6.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	340.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	199.9 m³·mol⁻¹	ChemAxon
Polarizability	74.56 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

HMDB0125197

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084111

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-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium (CFc000105606)

MOL for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

3D MOL for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

3D SDF for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

3D-SDF for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

PDB for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

3D PDB for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

SMILES for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

INCHI for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

Structure for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)

3D Structure for CFc000105606 ([3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium)