ChemFOnt: Showing chemical card for Vignatic acid A (CFc000014683)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:30 UTC

Chemfont ID

CFc000014683

Molecule Identification

Common Name

Vignatic acid A

Definition

Vignatic acid A is found in pulses. Vignatic acid A is a constituent of Vigna radiata (mung bean).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vignatate a	Generator
7-Benzyl-4-[(1,2-dihydroxy-4-methylpentylidene)amino]-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylate	HMDB

Chemical Formula

C₃₀H₃₉N₃O₇

Average Molecular Weight

553.6466

Monoisotopic Molecular Weight

553.278800617

IUPAC Name

7-benzyl-4-(2-hydroxy-4-methylpentanamido)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

Traditional Name

7-benzyl-4-(2-hydroxy-4-methylpentanamido)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

CAS Registry Number

181485-19-8

SMILES

CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C=C2)C(C)C

InChI Identifier

InChI=1S/C30H39N3O7/c1-17(2)14-24(34)28(36)33-25-26(18(3)4)40-21-12-10-20(11-13-21)16-23(30(38)39)32-27(35)22(31-29(25)37)15-19-8-6-5-7-9-19/h5-13,17-18,22-26,34H,14-16H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)

InChI Key

OEJLUFSEWIDXDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033599)
Cytoplasm (HMDB: HMDB0033599)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033599)

Source

Exogenous

Exogenous (HMDB: HMDB0033599)

Food

Food (HMDB: HMDB0033599)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0033599)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033599)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	2.2	ALOGPS
logP	3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.8 m³·mol⁻¹	ChemAxon
Polarizability	57.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033599

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011685

KNApSAcK ID

C00057978

Chemspider ID

35013636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85210698

PDB ID

Not Available

ChEBI ID

170134

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Vignatic acid A (CFc000014683)

MOL for CFc000014683 (Vignatic acid A)

3D MOL for CFc000014683 (Vignatic acid A)

3D SDF for CFc000014683 (Vignatic acid A)

3D-SDF for CFc000014683 (Vignatic acid A)

PDB for CFc000014683 (Vignatic acid A)

3D PDB for CFc000014683 (Vignatic acid A)

SMILES for CFc000014683 (Vignatic acid A)

INCHI for CFc000014683 (Vignatic acid A)

Structure for CFc000014683 (Vignatic acid A)

3D Structure for CFc000014683 (Vignatic acid A)