ChemFOnt: Showing chemical card for 6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129760)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:53 UTC

Chemfont ID

CFc000129760

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₅H₂₂O₁₇

Average Molecular Weight

594.434

Monoisotopic Molecular Weight

594.085699248

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(C(OC1=CC(O)=C2C(OC=C(C3=CC(O)=C(O)C=C3)C2=O)=C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H22O17/c26-10-2-1-7(3-11(10)27)9-6-39-13-5-8(4-12(28)14(13)15(9)29)40-21(19(33)22(34)35)24(38)42-25-18(32)16(30)17(31)20(41-25)23(36)37/h1-6,16-21,25-28,30-33H,(H,34,35)(H,36,37)

InChI Key

NHFDSDWRWCSIHC-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
Hydroxyisoflavonoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Chromone
Phenoxyacetate
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Catechol
Beta-hydroxy acid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Benzenoid
Hydroxy acid
Alpha-hydroxy acid
Oxane
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149351)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.2 g/L	ALOGPS
logP	1.36	ALOGPS
logP	-0.34	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	287.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.4 m³·mol⁻¹	ChemAxon
Polarizability	53.38 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

HMDB0149351

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-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129760)

MOL for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129760 (6-[(3-carboxy-2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxypropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)