ChemFOnt: Showing chemical card for 2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid (CFc000229538)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:20 UTC

Chemfont ID

CFc000229538

Molecule Identification

Common Name

2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid

Definition

CHEMBL422992 belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on CHEMBL422992.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Bis(3,4-dihydroxyphenyl)butanedioate	Generator

Chemical Formula

C₁₆H₁₄O₈

Average Molecular Weight

334.28

Monoisotopic Molecular Weight

334.068867411

IUPAC Name

2,3-bis(3,4-dihydroxyphenyl)butanedioic acid

Traditional Name

2,3-bis(3,4-dihydroxyphenyl)butanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(C(C(O)=O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C16H14O8/c17-9-3-1-7(5-11(9)19)13(15(21)22)14(16(23)24)8-2-4-10(18)12(20)6-8/h1-6,13-14,17-20H,(H,21,22)(H,23,24)

InChI Key

UMAASMUXEBOCLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
3-phenylpropanoic-acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.7 g/L	ALOGPS
logP	2.35	ALOGPS
logP	1.74	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.8 m³·mol⁻¹	ChemAxon
Polarizability	30.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250004

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2280661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3011689

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid (CFc000229538)

MOL for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

3D MOL for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

3D SDF for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

3D-SDF for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

PDB for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

3D PDB for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

SMILES for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

INCHI for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

Structure for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)

3D Structure for CFc000229538 (2,3-Bis(3,4-dihydroxyphenyl)butanedioic acid)