NP-MRD: Showing NP-Card for Kinetensin 1-7 (NP0339135)

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Record Information

Version

2.0

Created at

2024-09-11 19:50:58 UTC

Updated at

2024-09-11 19:50:58 UTC

NP-MRD ID

NP0339135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kinetensin 1-7

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251208132D          

 65 67  0  0  1  0            999 V2000
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M  END


  Mrv0541 02251208132D          

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M  END
> <DATABASE_ID>
NP0339135

> <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=CN=CN1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H65N15O9/c1-4-22(2)32(42)37(62)51-23(3)33(58)52-27(8-5-15-48-40(43)44)34(59)53-28(9-6-16-49-41(45)46)35(60)54-29(19-25-20-47-21-50-25)38(63)56-17-7-10-31(56)36(61)55-30(39(64)65)18-24-11-13-26(57)14-12-24/h11-14,20-23,27-32,57H,4-10,15-19,42H2,1-3H3,(H,47,50)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,43,44,48)(H4,45,46,49)/t22-,23+,27-,28+,29+,30-,31-,32-/m1/s1

> <INCHI_KEY>
QMQIVQMAYCBWNH-BKRGGBFWSA-N

> <FORMULA>
C41H65N15O9

> <MOLECULAR_WEIGHT>
912.0499

> <EXACT_MASS>
911.508968753

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
93.97782173671898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-7.2171478318238185

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
9.523254422591464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.297048530756841

> <JCHEM_PKA_STRONGEST_BASIC>
12.212837021986106

> <JCHEM_POLAR_SURFACE_AREA>
401.84

> <JCHEM_REFRACTIVITY>
256.5806

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R)-1-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic 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                                  
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HETATM    2  C   UNK     0      22.925 -23.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.257 -22.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.124 -21.243   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.721 -22.401   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      20.052 -21.014   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.854 -23.674   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.318 -23.559   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      20.522 -25.061   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.655 -26.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.120 -26.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.324 -27.721   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.457 -28.994   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      21.859 -27.836   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      22.528 -29.223   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.661 -30.496   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.329 -31.883   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.462 -33.156   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      22.131 -34.543   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      21.264 -35.816   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      19.728 -35.701   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      21.932 -37.203   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      24.064 -29.338   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.732 -30.725   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      24.931 -28.065   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      26.467 -28.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.135 -29.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.671 -29.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.340 -31.069   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      30.875 -31.184   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      31.544 -32.571   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      30.677 -33.844   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      33.080 -32.686   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      27.334 -26.907   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      26.665 -25.520   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      28.869 -27.022   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      29.737 -25.749   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.068 -24.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.935 -23.089   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.415 -21.640   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      30.633 -20.697   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      31.906 -21.564   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      31.475 -23.043   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      31.272 -25.864   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      32.140 -24.591   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      31.886 -27.142   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      31.155 -28.498   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.218 -29.612   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.606 -28.945   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.401 -27.419   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.398 -26.246   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      33.881 -24.795   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      35.913 -26.522   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      36.911 -25.349   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.426 -25.626   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.943 -27.076   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.946 -28.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      38.464 -29.700   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      39.979 -29.977   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      40.497 -31.427   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      40.976 -28.803   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.458 -27.353   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      36.393 -23.898   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      34.878 -23.622   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      37.390 -22.725   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   39   42                                                       
CONECT   44   37   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   46   49   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   56   61                                                       
CONECT   63   54   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

View in JSmol

Synonyms

Value	Source
KT(1-7)	HMDB

Chemical Formula

C₄₁H₆₅N₁₅O₉

Average Mass

912.0499 Da

Monoisotopic Mass

911.50897 Da

IUPAC Name

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

Traditional Name

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

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=CN=CN1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C41H65N15O9/c1-4-22(2)32(42)37(62)51-23(3)33(58)52-27(8-5-15-48-40(43)44)34(59)53-28(9-6-16-49-41(45)46)35(60)54-29(19-25-20-47-21-50-25)38(63)56-17-7-10-31(56)36(61)55-30(39(64)65)18-24-11-13-26(57)14-12-24/h11-14,20-23,27-32,57H,4-10,15-19,42H2,1-3H3,(H,47,50)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,43,44,48)(H4,45,46,49)/t22-,23+,27-,28+,29+,30-,31-,32-/m1/s1

InChI Key

QMQIVQMAYCBWNH-BKRGGBFWSA-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	-2	ALOGPS
logP	-7.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	401.84 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	256.58 m³·mol⁻¹	ChemAxon
Polarizability	93.98 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029231

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

53481565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kinetensin 1-7 (NP0339135)

MOL for NP0339135 (Kinetensin 1-7)

3D MOL for NP0339135 (Kinetensin 1-7)

3D SDF for NP0339135 (Kinetensin 1-7)

3D-SDF for NP0339135 (Kinetensin 1-7)

PDB for NP0339135 (Kinetensin 1-7)

3D PDB for NP0339135 (Kinetensin 1-7)

SMILES for NP0339135 (Kinetensin 1-7)

INCHI for NP0339135 (Kinetensin 1-7)

Structure for NP0339135 (Kinetensin 1-7)

3D Structure for NP0339135 (Kinetensin 1-7)