ChemFOnt: Showing chemical card for 3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid (CFc000115118)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:34 UTC

Chemfont ID

CFc000115118

Molecule Identification

Common Name

3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid

Definition

3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2h-chromen-5-yl}propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2h-chromen-5-yl]propanoic acid. It is generated by cyp2c8, cyp2c9, and cyp2c19 enzymes via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoate	Generator

Chemical Formula

C₁₉H₂₄O₅

Average Molecular Weight

332.396

Monoisotopic Molecular Weight

332.162373873

IUPAC Name

3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid

Traditional Name

3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methylchromen-5-yl}propanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C19H24O5/c1-18(2)15(23-18)9-11-19(3)10-8-13-12(5-7-16(21)22)4-6-14(20)17(13)24-19/h4,6,8,10,15,20H,5,7,9,11H2,1-3H3,(H,21,22)

InChI Key

YEZILOXZSRVCFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134709)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	3.73	ALOGPS
logP	3.41	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4	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	6	ChemAxon
Refractivity	90.9 m³·mol⁻¹	ChemAxon
Polarizability	36.15 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0134709

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091710

KNApSAcK ID

Not Available

Chemspider ID

74853665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131838416

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid (CFc000115118)

MOL for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

3D MOL for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

3D SDF for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

3D-SDF for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

PDB for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

3D PDB for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

SMILES for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

INCHI for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

Structure for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)

3D Structure for CFc000115118 (3-{2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromen-5-yl}propanoic acid)