ChemFOnt: Showing chemical card for Nordentatin (CFc000282071)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:04 UTC

Chemfont ID

CFc000282071

Molecule Identification

Common Name

Nordentatin

Definition

Nordentatin is a member of the class of compounds known as angular pyranocoumarins. Angular pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Nordentatin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nordentatin can be found in sweet orange, which makes nordentatin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₄

Average Molecular Weight

312.3597

Monoisotopic Molecular Weight

312.136159128

IUPAC Name

5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-2H,8H-pyrano[2,3-h]chromen-8-one

Traditional Name

5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one

CAS Registry Number

None

SMILES

CC(C)(C=C)C1=C(O)C2=C(OC(C)(C)C=C2)C2=C1OC(=O)C=C2

InChI Identifier

InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3

InChI Key

FREXEHTVBRSRGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302555)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Biological role

Anti bacterial (HMDB: HMDB0302555)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.07	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.23 m³·mol⁻¹	ChemAxon
Polarizability	33.66 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

HMDB0302555

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005139

KNApSAcK ID

C00030835

Chemspider ID

4478353

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 Nordentatin (CFc000282071)

MOL for CFc000282071 (Nordentatin)

3D MOL for CFc000282071 (Nordentatin)

3D SDF for CFc000282071 (Nordentatin)

3D-SDF for CFc000282071 (Nordentatin)

PDB for CFc000282071 (Nordentatin)

3D PDB for CFc000282071 (Nordentatin)

SMILES for CFc000282071 (Nordentatin)

INCHI for CFc000282071 (Nordentatin)

Structure for CFc000282071 (Nordentatin)

3D Structure for CFc000282071 (Nordentatin)