ChemFOnt: Showing chemical card for Neurotensin 1-10 (CFc000008162)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:49 UTC

Chemfont ID

CFc000008162

Molecule Identification

Common Name

Neurotensin 1-10

Definition

Neurotensin is a 13 amino acid neuropeptide that is implicated in the regulation of luteinizing hormone and prolactin release and has significant interaction with the dopaminergic system. Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats. This structure shows the 1-10 fragment of neurotensin.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Neurotensin (1-10)	HMDB
Neurotensin fragment 1-10	HMDB
PGlu-leu-tyr-glu-asn-lys-pro-arg-arg-pro	HMDB
(2S)-1-[(2R)-2-{[(2S)-2-({[(2S)-1-[(2R)-6-amino-2-{[(2R)-2-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-4-methylpentylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylate	Generator
Pyroglutamyl-leucyl-tyrosyl-glutamyl-asparaginyl-lysyl-prolyl-arginy-arginyl-proline	MeSH

Chemical Formula

C₅₇H₉₀N₁₈O₁₆

Average Molecular Weight

1283.4355

Monoisotopic Molecular Weight

1282.678218922

IUPAC Name

(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-6-amino-2-[(2R)-3-carbamoyl-2-[(2R)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2R)-4-methyl-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

CAS Registry Number

None

SMILES

CC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C57H90N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,76H,3-13,18-29,58H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)(H4,60,61,64)(H4,62,63,65)/t33-,34+,35+,36+,37+,38+,39-,40+,41-,42-/m0/s1

InChI Key

HRJVZMYUVJBTHQ-AYDUOSKHSA-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
Glutamic acid or derivatives
Asparagine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
N-acyl-amine
2-pyrrolidone
Pyrrolidone
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Azacycle
Carboxylic acid
Primary amine
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0013023)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	-2	ALOGPS
logP	-11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	561.16 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	342.23 m³·mol⁻¹	ChemAxon
Polarizability	132.42 Å³	ChemAxon
Number of Rings	4	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

HMDB0013023

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029251

KNApSAcK ID

Not Available

Chemspider ID

30776680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481584

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Neurotensin 1-10 (CFc000008162)

MOL for CFc000008162 (Neurotensin 1-10)

3D MOL for CFc000008162 (Neurotensin 1-10)

3D SDF for CFc000008162 (Neurotensin 1-10)

3D-SDF for CFc000008162 (Neurotensin 1-10)

PDB for CFc000008162 (Neurotensin 1-10)

3D PDB for CFc000008162 (Neurotensin 1-10)

SMILES for CFc000008162 (Neurotensin 1-10)

INCHI for CFc000008162 (Neurotensin 1-10)

Structure for CFc000008162 (Neurotensin 1-10)

3D Structure for CFc000008162 (Neurotensin 1-10)