ChemFOnt: Showing chemical card for 6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129716)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:49 UTC

Chemfont ID

CFc000129716

Molecule Identification

Common Name

6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(3-Carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₂O₁₅

Average Molecular Weight

562.436

Monoisotopic Molecular Weight

562.095870008

IUPAC Name

6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H22O15/c26-10-3-1-9(2-4-10)13-8-37-14-7-11(5-6-12(14)15(13)27)38-21(19(31)22(32)33)24(36)40-25-18(30)16(28)17(29)20(39-25)23(34)35/h1-8,16-21,25-26,28-31H,(H,32,33)(H,34,35)

InChI Key

YDEMDSDUVWSFEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Phenoxyacetate
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Oxane
Pyran
Monocyclic benzene moiety
Fatty acyl
Hydroxy acid
Benzenoid
Alpha-hydroxy acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Carboxylic acid derivative
Ether
Carboxylic acid
Organoheterocyclic compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149307)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	0.99	ALOGPS
logP	-0.38	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.44 m³·mol⁻¹	ChemAxon
Polarizability	51.62 Å³	ChemAxon
Number of Rings	4	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

HMDB0149307

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-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129716)

MOL for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129716 (6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)