ChemFOnt: Showing chemical card for 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid (CFc000105872)

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

CFc000105872

Molecule Identification

Common Name

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid

Definition

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic 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 alpha-hydroxylation-of-carbonyl-group reaction. This alpha-hydroxylation-of-carbonyl-group occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[4,6-Dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetate	Generator

Chemical Formula

C₁₄H₁₈O₆

Average Molecular Weight

282.292

Monoisotopic Molecular Weight

282.1103383

IUPAC Name

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid

Traditional Name

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

CAS Registry Number

None

SMILES

COC1=C(CC=C(C)C)C(O)=CC(O)=C1C(O)C(O)=O

InChI Identifier

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

InChI Key

VHPBYKCHDANMDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Resorcinol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Aromatic alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125463)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	1.89	ALOGPS
logP	1.86	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-4.3	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	73.37 m³·mol⁻¹	ChemAxon
Polarizability	28.44 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

HMDB0125463

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084344

KNApSAcK ID

Not Available

Chemspider ID

74851722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831966

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid (CFc000105872)

MOL for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D MOL for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D SDF for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D-SDF for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

PDB for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D PDB for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

SMILES for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

INCHI for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

Structure for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D Structure for CFc000105872 (2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)