ChemFOnt: Showing chemical card for 6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000148333)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:16 UTC

Chemfont ID

CFc000148333

Molecule Identification

Common Name

6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

FT-0674402 belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on FT-0674402.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
RHEIN acyl-b-D-glucuronide	Generator
RHEIN acyl-β-D-glucuronide	Generator
6-(4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₁₆O₁₂

Average Molecular Weight

460.347

Monoisotopic Molecular Weight

460.064175955

IUPAC Name

6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(4,5-dihydroxy-9,10-dioxoanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC(=O)C2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H16O12/c22-9-3-1-2-7-11(9)14(25)12-8(13(7)24)4-6(5-10(12)23)20(31)33-21-17(28)15(26)16(27)18(32-21)19(29)30/h1-5,15-18,21-23,26-28H,(H,29,30)

InChI Key

IKYQBZPCZQHNKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
Aryl ketone
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monosaccharide
Vinylogous acid
Ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Alcohol
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	2.24 g/L	ALOGPS
logP	0.83	ALOGPS
logP	1.52	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.67 m³·mol⁻¹	ChemAxon
Polarizability	42.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0167925

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57488155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71772284

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000148333)

MOL for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000148333 (6-(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)