ChemFOnt: Showing chemical card for 4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid (CFc000153128)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:17 UTC

Chemfont ID

CFc000153128

Molecule Identification

Common Name

4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Definition

4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic 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 4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,4',5-Trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate	Generator

Chemical Formula

C₃₆H₂₈O₁₅

Average Molecular Weight

700.605

Monoisotopic Molecular Weight

700.142820202

IUPAC Name

4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Traditional Name

4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3C2C3=C(C(O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H28O15/c37-11-22-29(41)32(44)33(45)36(51-22)50-21-6-2-4-15-24(17-8-13(35(48)49)10-20(40)27(17)31(43)28(15)21)23-14-3-1-5-18(38)25(14)30(42)26-16(23)7-12(34(46)47)9-19(26)39/h1-10,22-24,29,32-33,36-41,44-45H,11H2,(H,46,47)(H,48,49)

InChI Key

YHKSYEBPEWYCJD-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
Phenolic glycoside
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen 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	0.26 g/L	ALOGPS
logP	2.35	ALOGPS
logP	4.11	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	268.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.3 m³·mol⁻¹	ChemAxon
Polarizability	65.93 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0172720

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

162818058

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid (CFc000153128)

MOL for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D MOL for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D SDF for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D-SDF for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

PDB for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D PDB for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

SMILES for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

INCHI for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

Structure for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D Structure for CFc000153128 (4,4',5-trihydroxy-10,10'-dioxo-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)