NP-MRD: Showing NP-Card for (2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid (NP0200040)

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Record Information

Version

2.0

Created at

2022-09-04 18:48:18 UTC

Updated at

2022-09-04 18:48:18 UTC

NP-MRD ID

NP0200040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid

Description

(2S,5S)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-1,2,5,9,14,16-hexahydro-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylic acid 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. (2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid is found in Micromonospora echinospora. Based on a literature review very few articles have been published on (2S,5S)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-1,2,5,9,14,16-hexahydro-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220482D          

 50 56  0  0  1  0            999 V2000
    1.8618    3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042220482D          

 50 56  0  0  1  0            999 V2000
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    7.2709   -0.3446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -1.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935   -2.8051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7130   -2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -3.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017   -3.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -4.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544   -2.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4348   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 14 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 10 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  3 50  2  0  0  0  0
 38 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O)C2=C3C(=O)C4=C(C=C(C)N(CC(=O)N5C[C@H](N=C(O)[C@@H]5C)C(O)=O)C4=O)C(=O)C3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H25N3O12/c1-12-9-17-24(34(47)37(12)11-20(40)38-10-18(35(48)49)36-33(46)13(38)2)30(44)22-15(27(17)41)7-8-16-23(22)31(45)25-26(32(16)50-3)29(43)21-14(28(25)42)5-4-6-19(21)39/h4-9,13,18,39,45H,10-11H2,1-3H3,(H,36,46)(H,48,49)/t13-,18-/m0/s1

> <INCHI_KEY>
PVZIGNWAAPZOSS-UGSOOPFHSA-N

> <FORMULA>
C35H25N3O12

> <MOLECULAR_WEIGHT>
679.594

> <EXACT_MASS>
679.143823257

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
67.15174509894698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-1,2,5,9,14,16-hexahydro-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylic acid

> <JCHEM_LOGP>
1.2491391499002187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.378009077455038

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.855674204970679

> <JCHEM_PKA_STRONGEST_BASIC>
3.4563328255826966

> <JCHEM_POLAR_SURFACE_AREA>
228.47999999999996

> <JCHEM_REFRACTIVITY>
173.75919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2H-pyrazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.475   5.893   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.005   5.716   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.617   4.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.147   4.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.065   5.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.595   5.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.207   3.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.737   3.596   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.654   4.833   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.348   2.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.878   2.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.490   0.593   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.020   0.417   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.572  -0.643   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.184  -2.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.714  -2.233   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.632  -0.997   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      16.326  -3.646   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      17.856  -3.823   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.468  -5.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.998  -5.413   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.610  -6.826   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.916  -4.176   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      17.550  -6.473   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      16.020  -6.296   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.102  -7.533   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.408  -4.883   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.878  -4.706   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.043  -0.467   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.125  -1.703   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.431   0.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.901   1.123   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.983  -0.113   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.289   2.537   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.759   2.713   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.841   1.477   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.453   0.063   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.311   1.653   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.393   0.417   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.005  -0.997   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.864   0.593   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.946  -0.643   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.416  -0.467   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.196   0.947   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.722   2.183   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.110   3.596   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.252   2.007   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.169   3.243   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.558   4.656   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.699   3.066   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   14   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   10   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    7   35                                                  
CONECT   35   34    4   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   50                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   41   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    3   38                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
(2S,5S)-4-[2-(10,15-Dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-1,2,5,9,14,16-hexahydro-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylate	Generator

Chemical Formula

C₃₅H₂₅N₃O₁₂

Average Mass

679.5940 Da

Monoisotopic Mass

679.14382 Da

IUPAC Name

(2S,5S)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-1,2,5,9,14,16-hexahydro-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylic acid

Traditional Name

(2S,5S)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2H-pyrazine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O)C2=C3C(=O)C4=C(C=C(C)N(CC(=O)N5C[C@H](N=C(O)[C@@H]5C)C(O)=O)C4=O)C(=O)C3=CC=C12

InChI Identifier

InChI=1S/C35H25N3O12/c1-12-9-17-24(34(47)37(12)11-20(40)38-10-18(35(48)49)36-33(46)13(38)2)30(44)22-15(27(17)41)7-8-16-23(22)31(45)25-26(32(16)50-3)29(43)21-14(28(25)42)5-4-6-19(21)39/h4-9,13,18,39,45H,10-11H2,1-3H3,(H,36,46)(H,48,49)/t13-,18-/m0/s1

InChI Key

PVZIGNWAAPZOSS-UGSOOPFHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Micromonospora echinospora	LOTUS Database	35616633

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
Alpha-dipeptide
Tetracenequinone
Tetracene
1,4-anthraquinone
Phenanthrol
Phenanthrene
Isoquinoline quinone
Isoquinolone
1-naphthol
Alpha-amino acid or derivatives
Isoquinoline
Piperazine-2-carboxylic acid
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Methylpyridine
Phenol
Pyridinone
Alkyl aryl ether
1,4-diazinane
Benzenoid
Pyridine
Piperazine
Heteroaromatic compound
Vinylogous acid
Vinylogous amide
Tertiary carboxylic acid amide
Vinylogous ester
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Ether
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.25	ChemAxon
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	3.46	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	228.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	173.76 m³·mol⁻¹	ChemAxon
Polarizability	67.15 Å³	ChemAxon
Number of Rings	7	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8660091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10484684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid (NP0200040)

MOL for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

3D MOL for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

3D SDF for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

3D-SDF for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

PDB for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

3D PDB for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

SMILES for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

INCHI for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

Structure for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)

3D Structure for NP0200040 ((2s,5s)-4-[2-(10,15-dihydroxy-8-methoxy-3-methyl-1,5,9,14,16-pentaoxo-2-azahexaphen-2-yl)acetyl]-6-hydroxy-5-methyl-3,5-dihydro-2h-pyrazine-2-carboxylic acid)