ChemFOnt: Showing chemical card for (2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid (CFc000128502)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:57 UTC

Chemfont ID

CFc000128502

Molecule Identification

Common Name

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

Definition

CHEMBL197036 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 CHEMBL197036.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₂O₈

Average Molecular Weight

356.286

Monoisotopic Molecular Weight

356.053217346

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H12O8/c19-11-6-10-7-16(18(24)26-15(10)8-12(11)20)25-14-3-1-9(5-13(14)21)2-4-17(22)23/h1-8,19-21H,(H,22,23)/b4-2+

InChI Key

IYTSYBJGPHNZCM-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
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
7-hydroxycoumarin
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
Diaryl ether
1-benzopyran
Benzopyran
Phenoxy compound
Styrene
Phenol ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148093)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.59	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.72 m³·mol⁻¹	ChemAxon
Polarizability	33.76 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	No	ChemAxon

External Links

HMDB ID

HMDB0148093

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4983492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6483034

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-hydroxyphenyl}prop-2-enoic acid (CFc000128502)

MOL for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

3D MOL for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

3D SDF for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

3D-SDF for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

PDB for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

3D PDB for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

SMILES for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

INCHI for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

Structure for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)

3D Structure for CFc000128502 ((2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoic acid)