Np mrd loader

Showing NP-Card for Neuromedin C 1-8 (NP0339148)

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Record Information
Version2.0
Created at2024-09-11 19:54:40 UTC
Updated at2024-09-11 19:54:40 UTC
NP-MRD IDNP0339148
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeuromedin C 1-8
DescriptionNeuromedin C 1-8, also known as GRP (18-25) or NMC1-8, 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. Neuromedin C 1-8 is a very strong basic compound (based on its pKa). 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. Neuromedin C is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effect.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339148 (Neuromedin C 1-8)


  Mrv1652303102016482D          

 63 66  0  0  1  0            999 V2000
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M  END
Download

3D MOL for NP0339148 (Neuromedin C 1-8)

Download
3D SDF for NP0339148 (Neuromedin C 1-8)

  Mrv1652303102016482D          

 63 66  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0339148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1

> <INCHI_KEY>
GGPOKZDOZLSFCF-CTQSJLOZSA-N

> <FORMULA>
C39H53N15O9

> <MOLECULAR_WEIGHT>
875.9332

> <EXACT_MASS>
875.415068369

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
88.7700428010672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-9.6089531250269

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
-1.0058279496587277

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2404886064536003

> <JCHEM_PKA_STRONGEST_BASIC>
12.806873777231669

> <JCHEM_POLAR_SURFACE_AREA>
391.03

> <JCHEM_REFRACTIVITY>
242.83740000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339148 (Neuromedin C 1-8)
Download
PDB for NP0339148 (Neuromedin C 1-8)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      22.075 -36.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.748 -39.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.367 -36.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.159 -35.301   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.627 -35.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.790 -33.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.726 -34.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.623 -30.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.051 -41.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.169 -32.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.773 -26.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.000 -24.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.883 -30.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.311 -41.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.667 -34.301   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.355 -42.434   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.785 -44.142   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.513 -35.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.505 -38.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.776 -35.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.214 -31.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.642 -42.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.003 -33.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.889 -32.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.357 -32.803   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.294 -42.768   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.866 -31.429   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.927 -31.095   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.016 -27.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.364 -26.836   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.591 -24.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.946 -43.056   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.096 -38.751   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.128 -44.299   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.019 -36.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.700 -32.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.517 -31.717   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.850 -28.655   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.930 -40.282   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      23.166 -22.819   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      17.198 -28.367   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      15.371 -45.209   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       9.163 -42.733   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      20.982 -35.809   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      11.735 -31.394   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      18.521 -40.903   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      11.317 -43.986   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      23.144 -34.570   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      17.943 -33.870   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      15.703 -42.147   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      21.425 -26.502   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      18.275 -30.808   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      21.093 -29.564   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      18.853 -37.841   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      16.121 -25.927   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.348 -24.062   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.780 -44.587   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.719 -44.921   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      20.428 -35.688   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.291 -33.582   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.352 -33.248   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.441 -29.277   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.173 -41.191   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   24                                                       
CONECT    7    5   25                                                       
CONECT    8   27   21                                                       
CONECT    9   26   22                                                       
CONECT   10   28   23                                                       
CONECT   11   29   30                                                       
CONECT   12   31   40                                                       
CONECT   13   21   45                                                       
CONECT   14   22   43                                                       
CONECT   15   23   44                                                       
CONECT   16   46   32                                                       
CONECT   17   43   47                                                       
CONECT   18   44   48                                                       
CONECT   19    1    2   33                                                  
CONECT   20    3   35   49                                                  
CONECT   21    8   13   24                                                  
CONECT   22    9   14   47                                                  
CONECT   23   10   15   48                                                  
CONECT   24    6   21   25                                                  
CONECT   25    7   24   45                                                  
CONECT   26    9   50   34                                                  
CONECT   27    8   36   52                                                  
CONECT   28   10   37   53                                                  
CONECT   29   11   38   51                                                  
CONECT   30   11   41   55                                                  
CONECT   31   12   51   56                                                  
CONECT   32   16   57   50                                                  
CONECT   33   19   39   54                                                  
CONECT   34   26   42   58                                                  
CONECT   35   20   54   59                                                  
CONECT   36   27   49   60                                                  
CONECT   37   28   52   61                                                  
CONECT   38   29   53   62                                                  
CONECT   39   33   63   46                                                  
CONECT   40   12                                                            
CONECT   41   30                                                            
CONECT   42   34                                                            
CONECT   43   14   17                                                       
CONECT   44   15   18                                                       
CONECT   45   13   25                                                       
CONECT   46   16   39                                                       
CONECT   47   17   22                                                       
CONECT   48   18   23                                                       
CONECT   49   20   36                                                       
CONECT   50   26   32                                                       
CONECT   51   29   31                                                       
CONECT   52   27   37                                                       
CONECT   53   28   38                                                       
CONECT   54   33   35                                                       
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

Download
3D PDB for NP0339148 (Neuromedin C 1-8)
Download
SMILES for NP0339148 (Neuromedin C 1-8)
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N
Download
INCHI for NP0339148 (Neuromedin C 1-8)
InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1
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View in JSmol
Synonyms
ValueSource
Gastrin releasing peptide (18-25)HMDB
GRP (18-25)HMDB
NMC1-8HMDB
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidateGenerator
Chemical FormulaC39H53N15O9
Average Mass875.9332 Da
Monoisotopic Mass875.41507 Da
IUPAC Name(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid
Traditional Name(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N
InChI Identifier
InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1
InChI KeyGGPOKZDOZLSFCF-CTQSJLOZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Histidine or derivatives
    • 

  • Asparagine or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Valine or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Triptan
    • 

  • Alanine or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • 3-alkylindole
    • 

  • N-substituted-alpha-amino acid
    • 

  • Indole
    • 

  • Indole or derivatives
    • 

  • Substituted pyrrole
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Fatty amide
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Secondary carboxylic acid amide
    • 

  • Primary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.39ALOGPS
logP-9.6ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)12.81ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area391.03 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity242.84 m³·mol⁻¹ChemAxon
Polarizability88.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0013019  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029247  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481580  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available