ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid (CFc000129903)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:07 UTC

Chemfont ID

CFc000129903

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid 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. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₃₁NO₁₁

Average Molecular Weight

521.519

Monoisotopic Molecular Weight

521.189710822

IUPAC Name

3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(OC)C(C(C(O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=CC=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C25H31NO11/c1-26-22(35-2)16(13-8-10-14(27)11-9-13)15(12-6-4-3-5-7-12)17(28)24(34)37-25-20(31)18(29)19(30)21(36-25)23(32)33/h3-11,15-22,25-31H,1-2H3,(H,32,33)

InChI Key

LPACSTBKVROJOD-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

1-o-glucuronide
O-glucuronide
Stilbene
Delta amino acid or derivatives
Glucuronic acid or derivatives
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Fatty acyl
Benzenoid
Secondary alcohol
Carboxylic acid ester
Hemiaminal
Amino acid or derivatives
Amino acid
Organoheterocyclic compound
Secondary amine
Acetal
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149494)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	0.47	ALOGPS
logP	-2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.57 m³·mol⁻¹	ChemAxon
Polarizability	51.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0149494

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 3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid (CFc000129903)

MOL for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

PDB for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

Structure for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000129903 (3,4,5-trihydroxy-6-{[2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-5-(methylamino)-3-phenylpentanoyl]oxy}oxane-2-carboxylic acid)