ChemFOnt: Showing chemical card for 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside (CFc000017364)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:18 UTC

Chemfont ID

CFc000017364

Molecule Identification

Common Name

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside

Definition

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside is found in green vegetables. 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside is a constituent of Rheum sp

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylate 7-glucoside	Generator
2-Methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-5-carboxylate	Generator

Chemical Formula

C₁₇H₁₈O₁₀

Average Molecular Weight

382.3188

Monoisotopic Molecular Weight

382.089996796

IUPAC Name

2-methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-5-carboxylic acid

Traditional Name

2-methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromene-5-carboxylic acid

CAS Registry Number

None

SMILES

CC1=CC(=O)C2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1)C(O)=O

InChI Identifier

InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24)

InChI Key

YXPDWQIPHUQHKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Secondary alcohol
Polyol
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036377)
Cytoplasm (HMDB: HMDB0036377)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036377)

Source

Exogenous

Exogenous (HMDB: HMDB0036377)

Food

Food (HMDB: HMDB0036377)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0036377)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036377)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.9 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.49 m³·mol⁻¹	ChemAxon
Polarizability	36.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036377

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015255

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

73981794

PDB ID

Not Available

ChEBI ID

175883

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside (CFc000017364)

MOL for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D MOL for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D SDF for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D-SDF for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

PDB for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D PDB for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

SMILES for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

INCHI for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

Structure for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D Structure for CFc000017364 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)