ChemFOnt: Showing chemical card for 2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (CFc000128513)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:58 UTC

Chemfont ID

CFc000128513

Molecule Identification

Common Name

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

Definition

2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic 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 2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoate	Generator

Chemical Formula

C₂₈H₂₂O₁₂

Average Molecular Weight

550.472

Monoisotopic Molecular Weight

550.111126148

IUPAC Name

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

Traditional Name

2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxochromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic 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)OC(CC1=CC(OC)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H22O12/c1-37-23-9-15(2-5-17(23)29)10-24(27(34)35)39-26(33)7-4-14-3-6-21(20(32)8-14)38-25-12-16-11-18(30)19(31)13-22(16)40-28(25)36/h2-9,11-13,24,29-32H,10H2,1H3,(H,34,35)/b7-4+

InChI Key

VWNFOALCMPPEIL-QPJJXVBHSA-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 ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
3-phenylpropanoic-acid
Diaryl ether
Methoxyphenol
1-benzopyran
Benzopyran
Phenol ether
Phenoxy compound
Styrene
Anisole
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148104)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.006 g/L	ALOGPS
logP	3.95	ALOGPS
logP	4.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.13 m³·mol⁻¹	ChemAxon
Polarizability	52.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0148104

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 2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (CFc000128513)

MOL for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

3D MOL for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

3D SDF for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

3D-SDF for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

PDB for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

3D PDB for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

SMILES for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

INCHI for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

Structure for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)

3D Structure for CFc000128513 (2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid)