ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid (CFc000148930)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:20 UTC

Chemfont ID

CFc000148930

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₃NO₉

Average Molecular Weight

457.435

Monoisotopic Molecular Weight

457.137281325

IUPAC Name

3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(CC3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)=NC=CC2=C1

InChI Identifier

InChI=1S/C23H23NO9/c1-31-17-9-12-6-7-24-15(14(12)10-16(17)25)8-11-2-4-13(5-3-11)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h2-7,9-10,18-21,23,25-28H,8H2,1H3,(H,29,30)

InChI Key

KJUBINRDAOSEQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Phenol ether
Phenoxy compound
Anisole
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyridine
Pyran
Hydroxy acid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	0.31 g/L	ALOGPS
logP	1.78	ALOGPS
logP	-0.68	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	6.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.1 m³·mol⁻¹	ChemAxon
Polarizability	45.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0168522

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-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid (CFc000148930)

MOL for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000148930 (3,4,5-trihydroxy-6-{4-[(7-hydroxy-6-methoxyisoquinolin-1-yl)methyl]phenoxy}oxane-2-carboxylic acid)