ChemFOnt: Showing chemical card for Pressinoic acid (CFc000236292)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:41 UTC

Chemfont ID

CFc000236292

Molecule Identification

Common Name

Pressinoic acid

Definition

19-amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboxylic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 19-amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
19-Amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboxylate	Generator
Pressinoate	Generator
L-Cysteinyl-tyrosyl-phenylalanyl-glutaminyl-asparaginyl-cysteine-cyclic (1-6)-disulfide	MeSH

Chemical Formula

C₃₃H₄₂N₈O₁₀S₂

Average Molecular Weight

774.87

Monoisotopic Molecular Weight

774.246531932

IUPAC Name

19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid

Traditional Name

19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(O)=O

InChI Identifier

InChI=1S/C33H42N8O10S2/c34-20-15-52-53-16-25(33(50)51)41-32(49)24(14-27(36)44)40-29(46)21(10-11-26(35)43)37-30(47)23(12-17-4-2-1-3-5-17)39-31(48)22(38-28(20)45)13-18-6-8-19(42)9-7-18/h1-9,20-25,42H,10-16,34H2,(H2,35,43)(H2,36,44)(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,50,51)

InChI Key

ICSANXSPLDFBSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic disulfide
Amino acid or derivatives
Lactam
Amino acid
Carboxamide group
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	315.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.55 m³·mol⁻¹	ChemAxon
Polarizability	77.02 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

HMDB0256768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11215167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22179242

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pressinoic acid (CFc000236292)

MOL for CFc000236292 (Pressinoic acid)

3D MOL for CFc000236292 (Pressinoic acid)

3D SDF for CFc000236292 (Pressinoic acid)

3D-SDF for CFc000236292 (Pressinoic acid)

PDB for CFc000236292 (Pressinoic acid)

3D PDB for CFc000236292 (Pressinoic acid)

SMILES for CFc000236292 (Pressinoic acid)

INCHI for CFc000236292 (Pressinoic acid)

Structure for CFc000236292 (Pressinoic acid)

3D Structure for CFc000236292 (Pressinoic acid)