ChemFOnt: Showing chemical card for Dynorphin A 1-8 (CFc000008123)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:46 UTC

Chemfont ID

CFc000008123

Molecule Identification

Common Name

Dynorphin A 1-8

Definition

4157

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PH-8P	MeSH
Dynorphin a (1-8)	MeSH
Tyr-gly-gly-phe-leu-arg-arg-ile	MeSH
Dynorphin (1-8)	MeSH
Tyrosyl-glycyl-glycyl-phenylalanyl--leucyl-arginyl-arginyl-isoleucine	MeSH
Dynorphin a fragment 1-8	HMDB
(2S,3S)-2-{[(2R)-2-{[(2R)-2-[(2-{[(2R)-2-({2-[(2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoate	Generator

Chemical Formula

C₄₆H₇₂N₁₄O₁₀

Average Molecular Weight

981.1517

Monoisotopic Molecular Weight

980.555584594

IUPAC Name

(2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

Traditional Name

CAS Registry Number

75790-53-3

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32+,33+,34?,35+,38-/m0/s1

InChI Key

WRPLGMBDXVBPEG-PUGOIMMUSA-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
Tyrosine or derivatives
Phenylalanine or derivatives
Isoleucine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Fatty amide
Guanidine
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidamide
Monocarboxylic acid or derivatives
Amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0012933)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-5.5	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	12.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	411.05 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	277.93 m³·mol⁻¹	ChemAxon
Polarizability	103.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012933

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029213

KNApSAcK ID

Not Available

Chemspider ID

35032553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dynorphin A

METLIN ID

Not Available

PubChem Compound

53481552

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dynorphin A 1-8 (CFc000008123)

MOL for CFc000008123 (Dynorphin A 1-8)

3D MOL for CFc000008123 (Dynorphin A 1-8)

3D SDF for CFc000008123 (Dynorphin A 1-8)

3D-SDF for CFc000008123 (Dynorphin A 1-8)

PDB for CFc000008123 (Dynorphin A 1-8)

3D PDB for CFc000008123 (Dynorphin A 1-8)

SMILES for CFc000008123 (Dynorphin A 1-8)

INCHI for CFc000008123 (Dynorphin A 1-8)

Structure for CFc000008123 (Dynorphin A 1-8)

3D Structure for CFc000008123 (Dynorphin A 1-8)