ChemFOnt: Showing chemical card for 3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid (CFc000125519)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:19 UTC

Chemfont ID

CFc000125519

Molecule Identification

Common Name

3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid

Definition

SCHEMBL5123776 belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Based on a literature review a significant number of articles have been published on SCHEMBL5123776.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₅

Average Molecular Weight

296.278

Monoisotopic Molecular Weight

296.068473486

IUPAC Name

3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid

Traditional Name

3-(hydroxymethyl)-4-oxo-2-phenylchromene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1=C(OC2=C(C=CC=C2C(O)=O)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H12O5/c18-9-13-14(19)11-7-4-8-12(17(20)21)16(11)22-15(13)10-5-2-1-3-6-10/h1-8,18H,9H2,(H,20,21)

InChI Key

DKFROYPQEDVABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Chromone
Benzopyran
1-benzopyran
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic oxide
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145110)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.55	ALOGPS
logP	1.74	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.36 m³·mol⁻¹	ChemAxon
Polarizability	29.67 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

HMDB0145110

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14093844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19972580

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid (CFc000125519)

MOL for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D MOL for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D SDF for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D-SDF for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

PDB for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D PDB for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

SMILES for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

INCHI for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

Structure for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)

3D Structure for CFc000125519 (3-(hydroxymethyl)-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid)