ChemFOnt: Showing chemical card for Dynorphin B (CFc000008128)

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

CFc000008128

Molecule Identification

Common Name

Dynorphin B

Definition

3362

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Prodynorphin 228-240	HMDB
Rimorphin	HMDB, MeSH
Tyr-gly-gly-phe-leu-arg-arg-GLN-phe-lys-val-val-THR	HMDB
(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-[(2-{[(2S)-2-{[(2R)-2-[(2-{[(2R)-2-{[(2R)-2-({2-[(2-{[(2R)-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}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxybutanoate	Generator
Dynorphin b	MeSH

Chemical Formula

C₇₄H₁₁₅N₂₁O₁₇

Average Molecular Weight

1570.8354

Monoisotopic Molecular Weight

1569.877981359

IUPAC Name

(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

Traditional Name

CAS Registry Number

85006-82-2

SMILES

CC(C)C[C@@H](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)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1

InChI Key

AGTSSZRZBSNTGQ-QHDWWRMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0012938)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-7.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	11.16	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	650.89 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	408.73 m³·mol⁻¹	ChemAxon
Polarizability	167.61 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

HMDB0012938

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029218

KNApSAcK ID

Not Available

Chemspider ID

35032554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dynorphin B

METLIN ID

Not Available

PubChem Compound

53481558

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dynorphin B (CFc000008128)

MOL for CFc000008128 (Dynorphin B)

3D MOL for CFc000008128 (Dynorphin B)

3D SDF for CFc000008128 (Dynorphin B)

3D-SDF for CFc000008128 (Dynorphin B)

PDB for CFc000008128 (Dynorphin B)

3D PDB for CFc000008128 (Dynorphin B)

SMILES for CFc000008128 (Dynorphin B)

INCHI for CFc000008128 (Dynorphin B)

Structure for CFc000008128 (Dynorphin B)

3D Structure for CFc000008128 (Dynorphin B)