ChemFOnt: Showing chemical card for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid (CFc000115134)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:35 UTC

Chemfont ID

CFc000115134

Molecule Identification

Common Name

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid

Definition

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2h-chromene-5-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2h-chromen-5-yl}propanoic acid. It is generated by unspecified-gutmicro enzyme via a beta-oxidation-of-carbxoylic-acid reaction. This beta-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-(3,3-Dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylate	Generator

Chemical Formula

C₁₇H₂₀O₅

Average Molecular Weight

304.342

Monoisotopic Molecular Weight

304.131073744

IUPAC Name

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid

Traditional Name

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methylchromene-5-carboxylic acid

CAS Registry Number

None

SMILES

CC1(C)OC1CCC1(C)OC2=C(O)C=CC(C(O)=O)=C2C=C1

InChI Identifier

InChI=1S/C17H20O5/c1-16(2)13(21-16)7-9-17(3)8-6-10-11(15(19)20)4-5-12(18)14(10)22-17/h4-6,8,13,18H,7,9H2,1-3H3,(H,19,20)

InChI Key

RZAMIZNWWHGEIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Benzopyran
Hydroxybenzoic acid
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134725)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.99	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.25 m³·mol⁻¹	ChemAxon
Polarizability	32.15 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

HMDB0134725

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091726

KNApSAcK ID

Not Available

Chemspider ID

74853679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131838431

PDB ID

Not Available

ChEBI ID

168274

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid (CFc000115134)

MOL for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

3D MOL for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

3D SDF for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

3D-SDF for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

PDB for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

3D PDB for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

SMILES for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

INCHI for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

Structure for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)

3D Structure for CFc000115134 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid)