ChemFOnt: Showing chemical card for 2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid (CFc000115390)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:58 UTC

Chemfont ID

CFc000115390

Molecule Identification

Common Name

2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid

Definition

2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-{2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxyphenyl}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-[5-(3,3-Dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoate	Generator

Chemical Formula

C₁₇H₂₂O₅

Average Molecular Weight

306.358

Monoisotopic Molecular Weight

306.146723808

IUPAC Name

2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid

Traditional Name

2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1OC1(C)C)=CCC1=C(C=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C17H22O5/c1-10(5-9-14-17(2,3)22-14)4-6-11-12(16(20)21)7-8-13(18)15(11)19/h4,7-8,14,18-19H,5-6,9H2,1-3H3,(H,20,21)

InChI Key

BOOISWOIZFSYBH-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

Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzoic acid
Benzoyl
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134981)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.35	ALOGPS
logP	3.43	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.16 m³·mol⁻¹	ChemAxon
Polarizability	33.02 Å³	ChemAxon
Number of Rings	2	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

HMDB0134981

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-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid (CFc000115390)

MOL for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

3D MOL for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

3D SDF for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

3D-SDF for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

PDB for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

3D PDB for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

SMILES for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

INCHI for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

Structure for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)

3D Structure for CFc000115390 (2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-3,4-dihydroxybenzoic acid)