ChemFOnt: Showing chemical card for 2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid (CFc000128994)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:43 UTC

Chemfont ID

CFc000128994

Molecule Identification

Common Name

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

Definition

2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain. Based on a literature review very few articles have been published on 2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₄H₁₈O₅

Average Molecular Weight

266.293

Monoisotopic Molecular Weight

266.11542368

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=CC(O)=C(O)C(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C14H18O5/c1-7(2)4-5-9-12(16)10(8(3)14(18)19)6-11(15)13(9)17/h4,6,8,15-17H,5H2,1-3H3,(H,18,19)

InChI Key

BQIJMQBKDFSMSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylated hydroquinones

Alternative Parents

Substituents

Prenylbenzoquinol
2-phenylpropanoic-acid
Hydroxyquinol derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148585)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.97	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-5.7	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	72.13 m³·mol⁻¹	ChemAxon
Polarizability	27.76 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

HMDB0148585

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-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid (CFc000128994)

MOL for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

3D MOL for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

3D SDF for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

3D-SDF for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

PDB for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

3D PDB for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

SMILES for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

INCHI for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

Structure for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)

3D Structure for CFc000128994 (2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid)