ChemFOnt: Showing chemical card for (2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CFc000222993)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:16 UTC

Chemfont ID

CFc000222993

Molecule Identification

Common Name

(2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Definition

1065559-56-9 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 1065559-56-9.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-{6-[(e)-2-carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoate	Generator
2-(6-(2-Carboxyvinyl)-2,3-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)acrylic acid	MeSH
SMND 309	MeSH
SMND309	MeSH
2-[6-(2-Carboxyeth-1-en-1-yl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₁₈H₁₄O₈

Average Molecular Weight

358.302

Monoisotopic Molecular Weight

358.068867411

IUPAC Name

2-[6-(2-carboxyeth-1-en-1-yl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Traditional Name

2-[6-(2-carboxyeth-1-en-1-yl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C=CC1=C(C(=CC2=CC(O)=C(O)C=C2)C(O)=O)C(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H14O8/c19-12-4-1-9(8-14(12)21)7-11(18(25)26)16-10(3-6-15(22)23)2-5-13(20)17(16)24/h1-8,19-21,24H,(H,22,23)(H,25,26)

InChI Key

OAHRXWZJURTMHG-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
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Catechol
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.047 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.75	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.23	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	92.44 m³·mol⁻¹	ChemAxon
Polarizability	33.03 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

HMDB0244324

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72387093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90869221

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CFc000222993)

MOL for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D MOL for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D SDF for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

PDB for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D PDB for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

SMILES for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

INCHI for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

Structure for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D Structure for CFc000222993 ((2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)