Showing chemical card for 2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid (CFc000115219)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:42 UTC

Chemfont ID

CFc000115219

Molecule Identification

Common Name

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

Definition

2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic 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 an allylic-hydroxylation reaction. This allylic-hydroxylation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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3D MOL for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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3D SDF for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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3D-SDF for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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PDB for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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3D PDB for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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SMILES for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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

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INCHI for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

InChI=1S/C18H21NO5/c1-19-16(21)14(12-8-4-2-5-9-12)18(24,15(20)17(22)23)13-10-6-3-7-11-13/h2-11,14-16,19-21,24H,1H3,(H,22,23)

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Structure for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

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3D Structure for CFc000115219 (2,3,5-trihydroxy-5-(methylamino)-3,4-diphenylpentanoic acid)

Synonyms

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

Chemical Formula

C₁₈H₂₁NO₅

Average Molecular Weight

331.368

Monoisotopic Molecular Weight

331.14197278

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C18H21NO5/c1-19-16(21)14(12-8-4-2-5-9-12)18(24,15(20)17(22)23)13-10-6-3-7-11-13/h2-11,14-16,19-21,24H,1H3,(H,22,23)

InChI Key

QETUIKRZVZFNHG-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

Delta amino acids and derivatives
Phenylpropanoic acids
Alpha hydroxy acids and derivatives
Benzene and substituted derivatives
Monosaccharides
Tertiary alcohols
1,2-diols
Secondary alcohols
Amino acids
Hemiaminals
Carboxylic acids
Dialkylamines
Monocarboxylic acids and derivatives
Organic oxides
Carbonyl compounds
Organopnictogen compounds
Aromatic alcohols
Hydrocarbon derivatives

Substituents

Stilbene
Delta amino acid or derivatives
3-phenylpropanoic-acid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Tertiary alcohol
1,2-diol
Secondary alcohol
Amino acid or derivatives
Amino acid
Hemiaminal
Secondary amine
Polyol
Alkanolamine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Secondary aliphatic amine
Aromatic alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134810)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.12 g/L	ALOGPS
logP	0.27	ALOGPS
logP	-1.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.48 m³·mol⁻¹	ChemAxon
Polarizability	33.71 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

HMDB0134810

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091804

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

131838508

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available