ChemFOnt: Showing chemical card for 4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid (CFc000120834)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:11 UTC

Chemfont ID

CFc000120834

Molecule Identification

Common Name

4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid

Definition

4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid. It is generated by Catechol O-methyltransferase (P21964) enzyme via a catechol-O-methylation-pattern1 reaction. This catechol-O-methylation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoate	Generator

Chemical Formula

C₁₃H₁₆O₄

Average Molecular Weight

236.267

Monoisotopic Molecular Weight

236.104858995

IUPAC Name

4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid

Traditional Name

4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid

CAS Registry Number

None

SMILES

COC1=C(O)C(CC=C(C)C)=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(17-3)12(9)14/h4,6-7,14H,5H2,1-3H3,(H,15,16)

InChI Key

DWHDSRHHYMSXSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140425)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66 m³·mol⁻¹	ChemAxon
Polarizability	25.24 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

HMDB0140425

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093129

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 4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid (CFc000120834)

MOL for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

3D MOL for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

3D SDF for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

3D-SDF for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

PDB for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

3D PDB for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

SMILES for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

INCHI for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

Structure for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)

3D Structure for CFc000120834 (4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid)