ChemFOnt: Showing chemical card for 2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid (CFc000111494)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:14 UTC

Chemfont ID

CFc000111494

Molecule Identification

Common Name

2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid

Definition

2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7h-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (5e)-2,2,5-trimethyl-7-({7-oxo-7h-furo[3,2-g]chromen-4-yl}oxy)hept-5-enoic acid. It is generated by cyp2c9 enzyme via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoate	Generator

Chemical Formula

C₂₁H₂₂O₇

Average Molecular Weight

386.4

Monoisotopic Molecular Weight

386.136553048

IUPAC Name

2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid

Traditional Name

2,2-dimethyl-4-{2-methyl-3-[({7-oxofuro[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CCC1(C)OC1COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(O)=O

InChI Identifier

InChI=1S/C21H22O7/c1-20(2,19(23)24)7-8-21(3)16(28-21)11-26-18-12-4-5-17(22)27-15(12)10-14-13(18)6-9-25-14/h4-6,9-10,16H,7-8,11H2,1-3H3,(H,23,24)

InChI Key

QULWDDNBLZSDNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Medium-chain fatty acid
Heterocyclic fatty acid
Alkyl aryl ether
Pyranone
Branched fatty acid
Methyl-branched fatty acid
Epoxy fatty acid
Benzenoid
Pyran
Fatty acid
Fatty acyl
Heteroaromatic compound
Furan
Lactone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.51	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.12 m³·mol⁻¹	ChemAxon
Polarizability	40.03 Å³	ChemAxon
Number of Rings	4	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

HMDB0131085

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 2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid (CFc000111494)

MOL for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

3D MOL for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

3D SDF for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

3D-SDF for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

PDB for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

3D PDB for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

SMILES for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

INCHI for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

Structure for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)

3D Structure for CFc000111494 (2,2-dimethyl-4-{2-methyl-3-[({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)methyl]oxiran-2-yl}butanoic acid)