ChemFOnt: Showing chemical card for 2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000105869)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:00 UTC

Chemfont ID

CFc000105869

Molecule Identification

Common Name

2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Definition

2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid. It is generated by cyp2c9 enzyme via an o-dealkylation reaction. This o-dealkylation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2,4,6-Trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetate	Generator

Chemical Formula

C₁₃H₁₆O₅

Average Molecular Weight

252.266

Monoisotopic Molecular Weight

252.099773615

IUPAC Name

2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Traditional Name

[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C13H16O5/c1-7(2)3-4-8-10(14)6-11(15)9(13(8)18)5-12(16)17/h3,6,14-15,18H,4-5H2,1-2H3,(H,16,17)

InChI Key

JGBMKZWTRNSXQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetic acids

Direct Parent

2(hydroxyphenyl)acetic acids

Alternative Parents

Substituents

2(hydroxyphenyl)acetic acid
Benzenetriol
Phloroglucinol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125460)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.43	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.55 m³·mol⁻¹	ChemAxon
Polarizability	25.79 Å³	ChemAxon
Number of Rings	1	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

HMDB0125460

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

131831963

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000105869)

MOL for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D MOL for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D SDF for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D-SDF for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

PDB for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D PDB for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

SMILES for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

INCHI for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

Structure for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D Structure for CFc000105869 (2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)