Showing chemical card for 1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid (CFc000235007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:20 UTC

Chemfont ID

CFc000235007

Molecule Identification

Common Name

1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid

Definition

1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic 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 a significant number of articles have been published on 1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

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3D MOL for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

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3D SDF for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

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3D-SDF for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

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PDB for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

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3D PDB for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

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SMILES for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

OC(=O)C1=CC2=CC(O)=C(O)C=C2C(=N1)C(=O)C1=CC(O)=C(O)C=C1

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INCHI for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

InChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)

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Structure for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

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3D Structure for CFc000235007 (1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylic acid)

Synonyms

Value	Source
1-(3,4-Dihydroxybenzoyl)-6,7-dihydroxy-3-isoquinolinecarboxylate	Generator

Chemical Formula

C₁₇H₁₁NO₇

Average Molecular Weight

341.275

Monoisotopic Molecular Weight

341.053551698

IUPAC Name

1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid

Traditional Name

1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=CC(O)=C(O)C=C2C(=N1)C(=O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)

InChI Key

ZCMFEWUYBFMLIN-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

Aryl-phenylketones
Pyridinecarboxylic acids
Catechols
Benzoyl derivatives
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Heteroaromatic compounds
Monocarboxylic acids and derivatives
Carboxylic acids
Azacyclic compounds
Organopnictogen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives

Substituents

Benzylisoquinoline
Aryl-phenylketone
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Catechol
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Ketone
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.48	ALOGPS
logP	0.7	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.1	ChemAxon
pKa (Strongest Basic)	5.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.36 m³·mol⁻¹	ChemAxon
Polarizability	32.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255482

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21379078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135543997

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available