ChemFOnt: Showing chemical card for 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid (CFc000157355)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:58 UTC

Chemfont ID

CFc000157355

Molecule Identification

Common Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid

Definition

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Based on a literature review very few articles have been published on 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoate	Generator
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulphooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoate	Generator
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulphooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid	Generator

Chemical Formula

C₂₈H₂₄O₁₅S

Average Molecular Weight

632.55

Monoisotopic Molecular Weight

632.083591247

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=C(O\C(=C(\[H])C2=CC(OS(O)(=O)=O)=C(O)C=C2)C(=O)OC)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H24O15S/c1-40-28(36)25(14-17-3-7-19(30)23(12-17)43-44(37,38)39)41-22-8-4-15(10-21(22)32)5-9-26(33)42-24(27(34)35)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-32H,13H2,1H3,(H,34,35)(H,37,38,39)/b9-5+,25-14-

InChI Key

YLKBEFFAMVOOMD-ILWOKKNDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Enol-phenylpyruvate
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Phenylsulfate
3-phenylpropanoic-acid
Phenoxyacetate
Arylsulfate
Tricarboxylic acid or derivatives
Phenoxy compound
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	2.14	ALOGPS
logP	4.7	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	150.92 m³·mol⁻¹	ChemAxon
Polarizability	58.5 Å³	ChemAxon
Number of Rings	3	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

HMDB0176947

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-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid (CFc000157355)

MOL for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D MOL for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D SDF for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D-SDF for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

PDB for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D PDB for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

SMILES for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

INCHI for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

Structure for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D Structure for CFc000157355 (3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-{[(1Z)-1-[4-hydroxy-3-(sulfooxy)phenyl]-3-methoxy-3-oxoprop-1-en-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)