ChemFOnt: Showing chemical card for 2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid (CFc000115199)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:41 UTC

Chemfont ID

CFc000115199

Molecule Identification

Common Name

2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid

Definition

2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one. It is generated by EC.3.5.2.X enzyme via a hydrolysis-of-cyclic-tertiary-carboxamide-pattern-1 reaction. This hydrolysis-of-cyclic-tertiary-carboxamide-pattern-1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Dihydroxy-5-(methylamino)-3,4-diphenylpentanoate	Generator

Chemical Formula

C₁₈H₂₁NO₄

Average Molecular Weight

315.369

Monoisotopic Molecular Weight

315.14705816

IUPAC Name

2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid

Traditional Name

2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid

CAS Registry Number

None

SMILES

CNC(O)C(C(C(O)C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H21NO4/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(22)23)12-8-4-2-5-9-12/h2-11,14-17,19-21H,1H3,(H,22,23)

InChI Key

FPNQJCJNNCQNAJ-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
Delta amino acid or derivatives
3-phenylpropanoic-acid
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Amino acid or derivatives
Amino acid
Hemiaminal
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Monocarboxylic acid or derivatives
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134790)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	1.1	ALOGPS
logP	-0.57	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.54 m³·mol⁻¹	ChemAxon
Polarizability	33.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0134790

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091785

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

131838488

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid (CFc000115199)

MOL for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D MOL for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D SDF for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D-SDF for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

PDB for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D PDB for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

SMILES for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

INCHI for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

Structure for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D Structure for CFc000115199 (2,5-dihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)