ChemFOnt: Showing chemical card for 2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000105870)

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

CFc000105870

Molecule Identification

Common Name

2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Definition

2-[2,3,4-trihydroxy-6-methoxy-5-(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 a hydroxylation-of-benzene-ortho-to-edg reaction. This hydroxylation-of-benzene-ortho-to-edg occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2,3,4-Trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetate	Generator

Chemical Formula

C₁₄H₁₈O₆

Average Molecular Weight

282.292

Monoisotopic Molecular Weight

282.1103383

IUPAC Name

2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Traditional Name

[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid

CAS Registry Number

None

SMILES

COC1=C(CC=C(C)C)C(O)=C(O)C(O)=C1CC(O)=O

InChI Identifier

InChI=1S/C14H18O6/c1-7(2)4-5-8-11(17)13(19)12(18)9(6-10(15)16)14(8)20-3/h4,17-19H,5-6H2,1-3H3,(H,15,16)

InChI Key

MOIQPXGINQJSMJ-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
Methoxyphenol
4-alkoxyphenol
Benzenetriol
Pyrogallol derivative
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Carboxylic acid derivative
Carboxylic acid
Ether
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125461)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.27	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.01 m³·mol⁻¹	ChemAxon
Polarizability	28.62 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

HMDB0125461

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084342

KNApSAcK ID

Not Available

Chemspider ID

74851720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831964

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000105870)

MOL for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D MOL for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D SDF for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D-SDF for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

PDB for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D PDB for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

SMILES for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

INCHI for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

Structure for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D Structure for CFc000105870 (2-[2,3,4-trihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]acetic acid)