ChemFOnt: Showing chemical card for 2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone (CFc000226325)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:28 UTC

Chemfont ID

CFc000226325

Molecule Identification

Common Name

2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone

Definition

2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on 2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoate g-lactone	Generator
2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoate gamma-lactone	Generator
2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoate γ-lactone	Generator
2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid g-lactone	Generator
2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid γ-lactone	Generator

Chemical Formula

C₂₀H₁₃NO₅

Average Molecular Weight

347.326

Monoisotopic Molecular Weight

347.079372523

IUPAC Name

5'-amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

Traditional Name

5'-amino-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

CAS Registry Number

Not Available

SMILES

NC1=C(O)C=CC2=C1OC1=C(C=CC(O)=C1)C21OC(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C20H13NO5/c21-17-15(23)8-7-14-18(17)25-16-9-10(22)5-6-13(16)20(14)12-4-2-1-3-11(12)19(24)26-20/h1-9,22-23H,21H2

InChI Key

XGCPRNALUJTCRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Benzofuranone
Phthalide
Isobenzofuranone
Isocoumaran
Isobenzofuran
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Lactone
Amino acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Amine
Primary amine
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	0.019 g/L	ALOGPS
logP	3.02	ALOGPS
logP	3.05	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	2.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.01 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.92 m³·mol⁻¹	ChemAxon
Polarizability	34.53 Å³	ChemAxon
Number of Rings	5	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

HMDB0246789

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13592092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14574052

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone (CFc000226325)

MOL for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

3D MOL for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

3D SDF for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

3D-SDF for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

PDB for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

3D PDB for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

SMILES for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

INCHI for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

Structure for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)

3D Structure for CFc000226325 (2-(3,6,9-Trihydroxy-4-amino-9H-xanthene-9-yl)benzoic acid gamma-lactone)