ChemFOnt: Showing chemical card for 2-hydroxy-3,4-diphenylpentanedioic acid (CFc000115224)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:43 UTC

Chemfont ID

CFc000115224

Molecule Identification

Common Name

2-hydroxy-3,4-diphenylpentanedioic acid

Definition

2-hydroxy-3,4-diphenylpentanedioic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid. It is generated by cyp2b6 and cyp3a4 enzymes via a n-dealkylation-of-acyclic-secondary-amines reaction. This n-dealkylation-of-acyclic-secondary-amines occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3,4-diphenylpentanedioate	Generator

Chemical Formula

C₁₇H₁₆O₅

Average Molecular Weight

300.31

Monoisotopic Molecular Weight

300.099773615

IUPAC Name

2-hydroxy-3,4-diphenylpentanedioic acid

Traditional Name

2-hydroxy-3,4-diphenylpentanedioic acid

CAS Registry Number

None

SMILES

OC(C(C(C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C17H16O5/c18-15(17(21)22)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-15,18H,(H,19,20)(H,21,22)

InChI Key

LVGODDJKTQMJGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
3-phenylpropanoic-acid
Alpha-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134815)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.35	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.87 m³·mol⁻¹	ChemAxon
Polarizability	29.62 Å³	ChemAxon
Number of Rings	2	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

HMDB0134815

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091809

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

131838513

PDB ID

Not Available

ChEBI ID

193413

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-3,4-diphenylpentanedioic acid (CFc000115224)

MOL for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

3D MOL for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

3D SDF for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

3D-SDF for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

PDB for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

3D PDB for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

SMILES for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

INCHI for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

Structure for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)

3D Structure for CFc000115224 (2-hydroxy-3,4-diphenylpentanedioic acid)