ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid (CFc000149719)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:47 UTC

Chemfont ID

CFc000149719

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid 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 3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₂₈O₁₅

Average Molecular Weight

700.605

Monoisotopic Molecular Weight

700.142820202

IUPAC Name

3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC(O)=C2)C(=O)C2=C1C=C(C=C2O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C36H28O15/c1-11-5-15-22(14-3-2-4-18(38)24(14)28(42)25(15)19(39)6-11)23-16-7-12(35(49)51-36-32(46)30(44)31(45)33(50-36)34(47)48)8-20(40)26(16)29(43)27-17(23)9-13(37)10-21(27)41/h2-10,22-23,30-33,36-41,44-46H,1H3,(H,47,48)

InChI Key

WHKIAQFZUBYBEP-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Acetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	0.19 g/L	ALOGPS
logP	3.16	ALOGPS
logP	5.83	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	268.81 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	173.22 m³·mol⁻¹	ChemAxon
Polarizability	67.13 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0169311

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-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid (CFc000149719)

MOL for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

3D MOL for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

3D SDF for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

3D-SDF for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

PDB for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

3D PDB for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

SMILES for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

INCHI for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

Structure for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)

3D Structure for CFc000149719 (3,4,5-trihydroxy-6-{4,4',5,5',7-pentahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carbonyloxy}oxane-2-carboxylic acid)