NP-MRD: Showing NP-Card for Kinetensin 1-8 (NP0339136)

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Record Information

Version

2.0

Created at

2024-09-11 19:51:14 UTC

Updated at

2024-09-11 19:51:14 UTC

NP-MRD ID

NP0339136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kinetensin 1-8

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251208132D          

 76 79  0  0  1  0            999 V2000
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M  END


  Mrv0541 02251208132D          

 76 79  0  0  1  0            999 V2000
   13.5697  -17.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377  -17.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 25  1  1  0  0  0
 25 32  1  0  0  0  0
 26 32  2  0  0  0  0
 26 56  1  0  0  0  0
 27 56  1  0  0  0  0
 27 59  2  0  0  0  0
 28 40  1  0  0  0  0
 29 60  1  0  0  0  0
 29 41  1  0  0  0  0
 32 59  1  0  0  0  0
 33 67  1  0  0  0  0
 34 61  1  0  0  0  0
 34 42  1  0  0  0  0
 35 62  1  0  0  0  0
 35 43  1  0  0  0  0
 36 63  1  0  0  0  0
 36 44  1  0  0  0  0
 37 64  1  0  0  0  0
 37 47  1  0  0  0  0
 38 65  1  0  0  0  0
 38 48  1  0  0  0  0
 39 66  1  0  0  0  0
 39 45  1  1  0  0  0
 40 51  1  6  0  0  0
 40 46  1  0  0  0  0
 41 68  2  0  0  0  0
 41 61  1  0  0  0  0
 42 69  2  0  0  0  0
 42 62  1  0  0  0  0
 43 70  2  0  0  0  0
 43 64  1  0  0  0  0
 44 71  2  0  0  0  0
 44 65  1  0  0  0  0
 45 72  2  0  0  0  0
 45 63  1  0  0  0  0
 46 73  2  0  0  0  0
 46 60  1  0  0  0  0
 47 74  2  0  0  0  0
 47 66  1  0  0  0  0
 48 75  1  0  0  0  0
 48 76  2  0  0  0  0
 49 57  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 58  1  0  0  0  0
 50 54  1  0  0  0  0
 50 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29+,34-,35+,36+,37-,38-,39+,40-/m1/s1

> <INCHI_KEY>
KLNGALQMFAURPH-DCLZXSHISA-N

> <FORMULA>
C50H74N16O10

> <MOLECULAR_WEIGHT>
1059.2238

> <EXACT_MASS>
1058.577382668

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
110.37442309685015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-5.757339623494686

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.522296939167612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.322811831459408

> <JCHEM_PKA_STRONGEST_BASIC>
12.210282249240356

> <JCHEM_POLAR_SURFACE_AREA>
430.94

> <JCHEM_REFRACTIVITY>
297.93130000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      25.330 -33.053   0.000  0.00  0.00           C+0
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HETATM    3  C   UNK     0      22.689 -29.765   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.654 -33.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.701 -23.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.471 -24.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.161 -23.204   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.043 -35.808   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.483 -40.842   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.171 -33.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.701 -25.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.391 -24.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.074 -34.663   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.008 -39.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.636 -32.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.471 -32.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.471 -35.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.011 -32.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.011 -35.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.537 -35.487   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.453 -41.986   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.171 -34.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.161 -33.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.391 -27.205   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.557 -39.193   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.690 -40.920   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.542 -39.253   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.684 -32.190   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.165 -31.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.161 -25.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.701 -33.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.063 -39.513   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.781 -33.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.580 -34.983   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.038 -38.233   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.391 -32.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.081 -37.729   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.161 -28.539   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.541 -33.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.208 -30.726   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.135 -32.374   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.056 -36.448   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.544 -38.553   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.161 -31.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.081 -33.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.702 -30.405   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.112 -36.584   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.701 -28.539   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.000 -36.312   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.898 -44.595   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      28.239 -29.581   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      14.524 -34.847   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      13.969 -37.456   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      20.392 -44.275   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      22.374 -46.060   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      32.221 -40.759   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      16.506 -36.632   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      22.929 -43.451   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      31.208 -38.483   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      24.671 -31.550   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      22.610 -33.839   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      23.562 -36.768   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      31.851 -32.540   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      26.575 -37.408   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      33.391 -29.873   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      28.636 -35.120   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0      40.321 -33.874   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.628 -32.054   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      21.025 -37.592   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      26.020 -40.017   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      35.701 -31.206   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      31.851 -35.207   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      25.226 -28.941   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      30.618 -36.904   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      36.471 -29.873   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      36.471 -27.205   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4    1   28                                                       
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   12                                                       
CONECT    8   13   20                                                       
CONECT    9   14   21                                                       
CONECT   10   22   15                                                       
CONECT   11    6   30                                                       
CONECT   12    7   30                                                       
CONECT   13    8   34                                                       
CONECT   14    9   35                                                       
CONECT   15   10   39                                                       
CONECT   16   31   18                                                       
CONECT   17   19   31                                                       
CONECT   18   16   33                                                       
CONECT   19   17   33                                                       
CONECT   20    8   57                                                       
CONECT   21    9   58                                                       
CONECT   22   10   66                                                       
CONECT   23   36   31                                                       
CONECT   24   38   30                                                       
CONECT   25   37   32                                                       
CONECT   26   32   56                                                       
CONECT   27   56   59                                                       
CONECT   28    2    4   40                                                  
CONECT   29    3   60   41                                                  
CONECT   30   11   12   24                                                  
CONECT   31   16   17   23                                                  
CONECT   32   25   26   59                                                  
CONECT   33   18   19   67                                                  
CONECT   34   13   61   42                                                  
CONECT   35   14   62   43                                                  
CONECT   36   23   63   44                                                  
CONECT   37   25   64   47                                                  
CONECT   38   24   65   48                                                  
CONECT   39   15   66   45                                                  
CONECT   40   28   51   46                                                  
CONECT   41   29   68   61                                                  
CONECT   42   34   69   62                                                  
CONECT   43   35   70   64                                                  
CONECT   44   36   71   65                                                  
CONECT   45   39   72   63                                                  
CONECT   46   40   73   60                                                  
CONECT   47   37   74   66                                                  
CONECT   48   38   75   76                                                  
CONECT   49   57   52   53                                                  
CONECT   50   58   54   55                                                  
CONECT   51   40                                                            
CONECT   52   49                                                            
CONECT   53   49                                                            
CONECT   54   50                                                            
CONECT   55   50                                                            
CONECT   56   26   27                                                       
CONECT   57   20   49                                                       
CONECT   58   21   50                                                       
CONECT   59   27   32                                                       
CONECT   60   29   46                                                       
CONECT   61   34   41                                                       
CONECT   62   35   42                                                       
CONECT   63   36   45                                                       
CONECT   64   37   43                                                       
CONECT   65   38   44                                                       
CONECT   66   22   39   47                                                  
CONECT   67   33                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   48                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

View in JSmol

Synonyms

Value	Source
KT(1-8)	HMDB

Chemical Formula

C₅₀H₇₄N₁₆O₁₀

Average Mass

1059.2238 Da

Monoisotopic Mass

1058.57738 Da

IUPAC Name

(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29+,34-,35+,36+,37-,38-,39+,40-/m1/s1

InChI Key

KLNGALQMFAURPH-DCLZXSHISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

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
Histidine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Benzenoid
Fatty acyl
Fatty amide
Monocyclic benzene moiety
Pyrrolidine
Tertiary carboxylic acid amide
Imidazole
Heteroaromatic compound
Azole
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboxylic acid
Azacycle
Organooxygen compound
Amine
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Primary amine
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-5.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	430.94 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	297.93 m³·mol⁻¹	ChemAxon
Polarizability	110.37 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029232

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481566

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kinetensin 1-8 (NP0339136)

MOL for NP0339136 (Kinetensin 1-8)

3D MOL for NP0339136 (Kinetensin 1-8)

3D SDF for NP0339136 (Kinetensin 1-8)

3D-SDF for NP0339136 (Kinetensin 1-8)

PDB for NP0339136 (Kinetensin 1-8)

3D PDB for NP0339136 (Kinetensin 1-8)

SMILES for NP0339136 (Kinetensin 1-8)

INCHI for NP0339136 (Kinetensin 1-8)

Structure for NP0339136 (Kinetensin 1-8)

3D Structure for NP0339136 (Kinetensin 1-8)