ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid (CFc000144726)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:04 UTC

Chemfont ID

CFc000144726

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₁₇N₃O₉S

Average Molecular Weight

463.42

Monoisotopic Molecular Weight

463.068550313

IUPAC Name

3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC(=O)C2CSC3=NC=C4C(=NC5=C4C(O)=CC=C5)N23)OC(C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C19H17N3O9S/c23-9-3-1-2-7-10(9)6-4-20-19-22(15(6)21-7)8(5-32-19)17(29)31-18-13(26)11(24)12(25)14(30-18)16(27)28/h1-4,8,11-14,18,23-26H,5H2,(H,27,28)

InChI Key

CJPNQOACQLVMJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Alpha-amino acid ester
Alpha-amino acid or derivatives
Hydroxyindole
Pyrrolo[2,3-d]pyrimidine
Indole or derivatives
Pyrrolopyrimidine
Indole
Aryl thioether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkylarylthioether
Monosaccharide
Oxane
Pyran
Pyrimidine
Dicarboxylic acid or derivatives
Benzenoid
Hydroxy acid
Pyrrole
Azole
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Azacycle
Organoheterocyclic compound
Thioether
Polyol
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	0.83 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.34	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	2.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.69 m³·mol⁻¹	ChemAxon
Polarizability	43.29 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

HMDB0164318

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-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid (CFc000144726)

MOL for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

3D MOL for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

3D SDF for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

3D-SDF for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

PDB for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

3D PDB for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

SMILES for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

INCHI for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

Structure for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)

3D Structure for CFc000144726 (3,4,5-trihydroxy-6-{11-hydroxy-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaene-3-carbonyloxy}oxane-2-carboxylic acid)