ChemFOnt: Showing chemical card for 2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid (CFc000132693)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:51 UTC

Chemfont ID

CFc000132693

Molecule Identification

Common Name

2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid

Definition

2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. 2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetate	Generator

Chemical Formula

C₁₉H₁₅NO₉

Average Molecular Weight

401.327

Monoisotopic Molecular Weight

401.074681067

IUPAC Name

2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid

Traditional Name

({[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(C=C1)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C19H15NO9/c1-28-18-16(26)15-12(23)5-9(21)6-13(15)29-17(18)8-2-3-10(11(22)4-8)19(27)20-7-14(24)25/h2-6,21-23H,7H2,1H3,(H,20,27)(H,24,25)

InChI Key

FSRZAKYSVNUXNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
3-methoxychromone
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Chromone
Alpha-amino acid or derivatives
1-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	2.14	ALOGPS
logP	2.59	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	0.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.21 m³·mol⁻¹	ChemAxon
Polarizability	38.85 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

HMDB0152285

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-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid (CFc000132693)

MOL for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

3D MOL for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

3D SDF for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

3D-SDF for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

PDB for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

3D PDB for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

SMILES for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

INCHI for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

Structure for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)

3D Structure for CFc000132693 (2-({[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl](hydroxy)methylidene}amino)acetic acid)