ChemFOnt: Showing chemical card for 3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid (CFc000132533)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:31 UTC

Chemfont ID

CFc000132533

Molecule Identification

Common Name

3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid

Definition

3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Based on a literature review very few articles have been published on 3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₂₄H₂₄O₁₂

Average Molecular Weight

504.444

Monoisotopic Molecular Weight

504.126776213

IUPAC Name

3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid

Traditional Name

3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC(=O)CC(C)(O)CC(O)=O)C(OC)=C2O1

InChI Identifier

InChI=1S/C24H24O12/c1-24(31,9-16(27)28)10-17(29)36-23-21(33-3)19(30)18-13(26)8-14(35-20(18)22(23)34-4)11-5-6-12(25)15(7-11)32-2/h5-8,25,30-31H,9-10H2,1-4H3,(H,27,28)

InChI Key

CAGPDQLASURWFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Fatty acyl
Pyran
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous acid
Tertiary alcohol
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.03 g/L	ALOGPS
logP	2.5	ALOGPS
logP	1.62	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.95 m³·mol⁻¹	ChemAxon
Polarizability	49.58 Å³	ChemAxon
Number of Rings	3	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

HMDB0152124

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-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid (CFc000132533)

MOL for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D MOL for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D SDF for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D-SDF for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

PDB for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D PDB for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

SMILES for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

INCHI for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

Structure for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D Structure for CFc000132533 (3-hydroxy-5-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid)