ChemFOnt: Showing chemical card for (2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid (CFc000128518)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:59 UTC

Chemfont ID

CFc000128518

Molecule Identification

Common Name

(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid

Definition

(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. Based on a literature review very few articles have been published on (2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoate	Generator
(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulphooxy)phenyl}prop-2-enoate	Generator
(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulphooxy)phenyl}prop-2-enoic acid	Generator

Chemical Formula

C₁₈H₁₂O₁₁S

Average Molecular Weight

436.34

Monoisotopic Molecular Weight

436.01003238

IUPAC Name

(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid

Traditional Name

(2E)-3-{4-[(6,7-dihydroxy-2-oxochromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC2=CC3=C(OC2=O)C=C(O)C(O)=C3)C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H12O11S/c19-11-6-10-7-16(18(23)28-14(10)8-12(11)20)27-13-3-1-9(2-4-17(21)22)5-15(13)29-30(24,25)26/h1-8,19-20H,(H,21,22)(H,24,25,26)/b4-2+

InChI Key

COABQCNRFFVTHP-DUXPYHPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

6,7-dihydroxycoumarins

Alternative Parents

Substituents

6,7-dihydroxycoumarin
7-hydroxycoumarin
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Diaryl ether
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
Styrene
Phenol ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Benzenoid
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148109)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	0.93	ALOGPS
logP	2.12	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.71 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0148109

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 (2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid (CFc000128518)

MOL for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

3D MOL for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

3D SDF for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

3D-SDF for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

PDB for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

3D PDB for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

SMILES for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

INCHI for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

Structure for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)

3D Structure for CFc000128518 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)phenyl}prop-2-enoic acid)