NP-MRD: Showing NP-Card for Panax ginseng Tetrapeptide (NP0333818)

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Record Information

Version

2.0

Created at

2024-09-09 20:40:56 UTC

Updated at

2024-09-09 20:40:56 UTC

NP-MRD ID

NP0333818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Panax ginseng Tetrapeptide

Description

Constituent of Panax ginseng (ginseng). Panax ginseng Tetrapeptide is found in tea.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007301517422D          

 35 34  0  0  1  0            999 V2000
   -8.0802    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9368   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658    0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 14 19  1  6  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  4  0  0  0
 23 15  2  0  0  0  0
 10 24  1  1  0  0  0
 24 12  2  0  0  0  0
 11 25  1  1  0  0  0
 25 16  2  0  0  0  0
 12 26  1  4  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 16 30  1  4  0  0  0
 31 17  2  0  0  0  0
 32 17  1  0  0  0  0
 10 33  1  1  0  0  0
 11 34  1  1  0  0  0
 14 35  1  6  0  0  0
M  END


  Mrv1533007301517422D          

 35 34  0  0  1  0            999 V2000
   -8.0802    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9368   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658    0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 14 19  1  6  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  4  0  0  0
 23 15  2  0  0  0  0
 10 24  1  1  0  0  0
 24 12  2  0  0  0  0
 11 25  1  1  0  0  0
 25 16  2  0  0  0  0
 12 26  1  4  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 16 30  1  4  0  0  0
 31 17  2  0  0  0  0
 32 17  1  0  0  0  0
 10 33  1  1  0  0  0
 11 34  1  1  0  0  0
 14 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](N)(C(C)C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N7O7/c1-9(2)14(19)16(30)25-11(17(31)32)5-6-12(26)24-10(4-3-7-22-18(20)21)15(29)23-8-13(27)28/h9-11,14H,3-8,19H2,1-2H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,11+,14-/m0/s1

> <INCHI_KEY>
LTKLLKUVWGIOLS-WDMOLILDSA-N

> <FORMULA>
C18H33N7O7

> <MOLECULAR_WEIGHT>
459.504

> <EXACT_MASS>
459.244146431

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.05486086304764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-{[(1S)-4-carbamimidamido-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]butyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-5.105206559122239

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3452638061039717

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8334423311933845

> <JCHEM_PKA_STRONGEST_BASIC>
12.012583123672975

> <JCHEM_POLAR_SURFACE_AREA>
260.28999999999996

> <JCHEM_REFRACTIVITY>
122.6725

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-{[(1S)-4-carbamimidamido-1-(carboxymethyl-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0     -15.083   2.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.416   2.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.748  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.415  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.747   1.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.749   1.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.082  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.081  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.081   2.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.749   0.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.414  -0.357   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.416  -0.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.082  -4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -15.083  -0.357   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       3.588  -1.897   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.255  -4.207   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.921  -1.897   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -5.747   0.413   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -5.747  -2.667   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -12.416  -1.897   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -7.081  -0.357   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.415   1.953   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.081   4.263   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.080   0.413   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.082   0.413   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.748  -4.977   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.416  -4.977   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -3.080  -1.127   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -9.748  -3.437   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0     -12.416   1.183   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    3   22                                                       
CONECT    8   13   23                                                       
CONECT    9    1    2   14                                                  
CONECT   10    4   15   24   33                                             
CONECT   11    5   17   25   34                                             
CONECT   12    6   24   26                                                  
CONECT   13    8   27   28                                                  
CONECT   14    9   16   19   35                                             
CONECT   15   10   23   29                                                  
CONECT   16   14   25   30                                                  
CONECT   17   11   31   32                                                  
CONECT   18   20   21   22                                                  
CONECT   19   14                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    7   18                                                       
CONECT   23    8   15                                                       
CONECT   24   10   12                                                       
CONECT   25   11   16                                                       
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   17                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   14                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₃N₇O₇

Average Mass

459.5040 Da

Monoisotopic Mass

459.24415 Da

IUPAC Name

(2R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-{[(1S)-4-carbamimidamido-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]butyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-{[(1S)-4-carbamimidamido-1-(carboxymethyl-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(C(C)C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H33N7O7/c1-9(2)14(19)16(30)25-11(17(31)32)5-6-12(26)24-10(4-3-7-22-18(20)21)15(29)23-8-13(27)28/h9-11,14H,3-8,19H2,1-2H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,11+,14-/m0/s1

InChI Key

LTKLLKUVWGIOLS-WDMOLILDSA-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
Gamma-glutamyl alpha peptide
Glutamine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Branched fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Amino acid
Secondary carboxylic acid amide
Guanidine
Carboxamide group
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-2.3	ALOGPS
logP	-5.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	12.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	122.67 m³·mol⁻¹	ChemAxon
Polarizability	47.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002263

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

10253669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Panax ginseng Tetrapeptide (NP0333818)

MOL for NP0333818 (Panax ginseng Tetrapeptide)

3D MOL for NP0333818 (Panax ginseng Tetrapeptide)

3D SDF for NP0333818 (Panax ginseng Tetrapeptide)

3D-SDF for NP0333818 (Panax ginseng Tetrapeptide)

PDB for NP0333818 (Panax ginseng Tetrapeptide)

3D PDB for NP0333818 (Panax ginseng Tetrapeptide)

SMILES for NP0333818 (Panax ginseng Tetrapeptide)

INCHI for NP0333818 (Panax ginseng Tetrapeptide)

Structure for NP0333818 (Panax ginseng Tetrapeptide)

3D Structure for NP0333818 (Panax ginseng Tetrapeptide)