ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid (CFc000132573)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:36 UTC

Chemfont ID

CFc000132573

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₃₄O₁₉

Average Molecular Weight

770.649

Monoisotopic Molecular Weight

770.169428875

IUPAC Name

3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1)C(=O)OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C36H34O19/c37-13-24-27(42)28(43)31(46)35(54-24)51-17-10-19(39)26-20(40)12-21(52-23(26)11-17)15-3-5-16(6-4-15)50-25(41)8-2-14-1-7-18(38)22(9-14)53-36-32(47)29(44)30(45)33(55-36)34(48)49/h1-12,24,27-33,35-39,42-47H,13H2,(H,48,49)/b8-2+

InChI Key

WAYOXWLWSOGKOU-KRXBUXKQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.39	ALOGPS
logP	0.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	308.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.6 m³·mol⁻¹	ChemAxon
Polarizability	75.01 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

HMDB0152164

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-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid (CFc000132573)

MOL for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000132573 (3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)