ChemFOnt: Showing chemical card for Ajulemic acid (CFc000227610)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:48 UTC

Chemfont ID

CFc000227610

Molecule Identification

Common Name

Ajulemic acid

Definition

Ajulemic acid, also known as ajulemate, belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on Ajulemic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ajulemate	Generator

Chemical Formula

C₂₅H₃₆O₄

Average Molecular Weight

400.559

Monoisotopic Molecular Weight

400.261359639

IUPAC Name

1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

Traditional Name

1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)(C)C1=CC2=C(C3CC(=CCC3C(C)(C)O2)C(O)=O)C(O)=C1

InChI Identifier

InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)

InChI Key

YCHYFHOSGQABSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248075)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	6.21	ALOGPS
logP	6.61	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.68 m³·mol⁻¹	ChemAxon
Polarizability	47.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0248075

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9864602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ajulemic acid

METLIN ID

Not Available

PubChem Compound

11689875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ajulemic acid (CFc000227610)

MOL for CFc000227610 (Ajulemic acid)

3D MOL for CFc000227610 (Ajulemic acid)

3D SDF for CFc000227610 (Ajulemic acid)

3D-SDF for CFc000227610 (Ajulemic acid)

PDB for CFc000227610 (Ajulemic acid)

3D PDB for CFc000227610 (Ajulemic acid)

SMILES for CFc000227610 (Ajulemic acid)

INCHI for CFc000227610 (Ajulemic acid)

Structure for CFc000227610 (Ajulemic acid)

3D Structure for CFc000227610 (Ajulemic acid)