ChemFOnt: Showing chemical card for Alloimperatorin (CFc000281364)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:40 UTC

Chemfont ID

CFc000281364

Molecule Identification

Common Name

Alloimperatorin

Definition

Alloimperatorin is a member of the class of compounds known as 8-hydroxypsoralens. 8-hydroxypsoralens are psoralens containing a hydroxyl group attached at the C8 position of the psoralen group. Alloimperatorin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Alloimperatorin can be found in corn, which makes alloimperatorin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄O₄

Average Molecular Weight

270.28

Monoisotopic Molecular Weight

270.089208936

IUPAC Name

9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one

Traditional Name

alloimperatorin

CAS Registry Number

642-05-7

SMILES

CC(C)=CCC1=C2C=COC2=C(O)C2=C1C=CC(=O)O2

InChI Identifier

InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3

InChI Key

KDXVVZMYSLWJMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-hydroxypsoralens. These are psoralens containing a hydroxyl group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-hydroxypsoralens

Alternative Parents

Substituents

8-hydroxypsoralen
Benzopyran
1-benzopyran
Benzofuran
Pyranone
Pyran
Benzenoid
Furan
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

psoralens (CHEBI:2599 )
Furanocoumarins (C09053 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301848)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	3.83	ALOGPS
logP	4.02	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.61 m³·mol⁻¹	ChemAxon
Polarizability	27.76 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

HMDB0301848

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

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 Alloimperatorin (CFc000281364)

MOL for CFc000281364 (Alloimperatorin)

3D MOL for CFc000281364 (Alloimperatorin)

3D SDF for CFc000281364 (Alloimperatorin)

3D-SDF for CFc000281364 (Alloimperatorin)

PDB for CFc000281364 (Alloimperatorin)

3D PDB for CFc000281364 (Alloimperatorin)

SMILES for CFc000281364 (Alloimperatorin)

INCHI for CFc000281364 (Alloimperatorin)

Structure for CFc000281364 (Alloimperatorin)

3D Structure for CFc000281364 (Alloimperatorin)