ChemFOnt: Showing chemical card for 2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid (CFc000132688)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:50 UTC

Chemfont ID

CFc000132688

Molecule Identification

Common Name

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

Definition

2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]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-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetate	Generator

Chemical Formula

C₂₀H₁₇NO₉

Average Molecular Weight

415.354

Monoisotopic Molecular Weight

415.090331131

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C2C(OC(C3=CC(O)=C(C=C3)C(O)=NCC(O)=O)=C(OC)C2=O)=CC(O)=C1

InChI Identifier

InChI=1S/C20H17NO9/c1-28-13-6-10(22)7-14-16(13)17(26)19(29-2)18(30-14)9-3-4-11(12(23)5-9)20(27)21-8-15(24)25/h3-7,22-23H,8H2,1-2H3,(H,21,27)(H,24,25)

InChI Key

RSWQBVVBAGJGKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
2p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Benzyl alcohol
Anisole
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Aromatic alcohol
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
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	0.059 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.09	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.7 m³·mol⁻¹	ChemAxon
Polarizability	40.94 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

HMDB0152280

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-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid (CFc000132688)

MOL for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

3D MOL for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

3D SDF for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

3D-SDF for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

PDB for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

3D PDB for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

SMILES for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

INCHI for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

Structure for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)

3D Structure for CFc000132688 (2-({hydroxy[2-hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl]methylidene}amino)acetic acid)