ChemFOnt: Showing chemical card for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol (CFc000115135)

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

CFc000115135

Molecule Identification

Common Name

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol

Definition

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2h-chromen-8-ol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2h-chromene-5-carboxylic acid. It is generated by Decarboxylase enzyme via a decarboxylation-of-fused-benzene reaction. This decarboxylation-of-fused-benzene occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀O₃

Average Molecular Weight

260.333

Monoisotopic Molecular Weight

260.141244504

IUPAC Name

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol

Traditional Name

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methylchromen-8-ol

CAS Registry Number

None

SMILES

CC1(C)OC1CCC1(C)OC2=C(C=CC=C2O)C=C1

InChI Identifier

InChI=1S/C16H20O3/c1-15(2)13(18-15)8-10-16(3)9-7-11-5-4-6-12(17)14(11)19-16/h4-7,9,13,17H,8,10H2,1-3H3

InChI Key

ZSPKLJGXUNWPFT-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-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134726)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	3.6	ALOGPS
logP	3.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75 m³·mol⁻¹	ChemAxon
Polarizability	28.94 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

HMDB0134726

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091727

KNApSAcK ID

Not Available

Chemspider ID

74853680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131838432

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol (CFc000115135)

MOL for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

3D MOL for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

3D SDF for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

3D-SDF for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

PDB for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

3D PDB for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

SMILES for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

INCHI for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

Structure for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)

3D Structure for CFc000115135 (2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-2H-chromen-8-ol)