ChemFOnt: Showing chemical card for 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid (CFc000109087)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:43 UTC

Chemfont ID

CFc000109087

Molecule Identification

Common Name

3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid

Definition

3-(6,7-dimethoxy-2h-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(6,7-dimethoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoic acid. It is generated by cyp2b6, cyp2c9, cyp2e1, and cyp3a4 enzymes via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(6,7-Dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylate	Generator

Chemical Formula

C₁₂H₁₂O₇

Average Molecular Weight

268.221

Monoisotopic Molecular Weight

268.058302726

IUPAC Name

3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid

Traditional Name

3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=C(OC)C(=CC2=C1OCO2)C1OC1C(O)=O

InChI Identifier

InChI=1S/C12H12O7/c1-15-7-5(8-11(19-8)12(13)14)3-6-9(10(7)16-2)18-4-17-6/h3,8,11H,4H2,1-2H3,(H,13,14)

InChI Key

RYTVIWDIOCIGDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Alkyl aryl ether
Oxirane carboxylic acid
Benzenoid
Oxirane carboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128678)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.87 g/L	ALOGPS
logP	0.74	ALOGPS
logP	0.74	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.85 m³·mol⁻¹	ChemAxon
Polarizability	25.06 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

HMDB0128678

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087529

KNApSAcK ID

Not Available

Chemspider ID

74852310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834977

PDB ID

Not Available

ChEBI ID

193436

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid (CFc000109087)

MOL for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

3D MOL for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

3D SDF for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

3D-SDF for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

PDB for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

3D PDB for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

SMILES for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

INCHI for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

Structure for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)

3D Structure for CFc000109087 (3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid)