NP-MRD: Showing NP-Card for 3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate (NP0312825)

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Record Information

Version

2.0

Created at

2022-09-11 09:56:21 UTC

Updated at

2022-09-11 09:56:21 UTC

NP-MRD ID

NP0312825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate

Description

3-{2-[2-Amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-6-yl acetate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate is found in Mycena rosella. Based on a literature review very few articles have been published on 3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-6-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211562D          

 50 54  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 46  1  0  0  0  0
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 13 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  9 50  1  0  0  0  0
  5 50  1  0  0  0  0
M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112211562D          

 50 54  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 46  2  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 13 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  9 50  1  0  0  0  0
  5 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC=C2N1C(=O)C(=CC(=O)C1=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC3OC(CO)C(O)C(O)C3O)=C1N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N3O17/c1-10(36)46-19-4-2-3-14-27(44)32-13(28(45)33(14)19)7-15(37)12-5-11(47-29-25(42)23(40)21(38)17(8-34)49-29)6-16(20(12)31)48-30-26(43)24(41)22(39)18(9-35)50-30/h3,5-7,17-19,21-26,29-30,34-35,38-43H,2,4,8-9,31H2,1H3,(H,32,44)

> <INCHI_KEY>
XGPXVBOZOQIJPR-UHFFFAOYSA-N

> <FORMULA>
C30H37N3O17

> <MOLECULAR_WEIGHT>
711.63

> <EXACT_MASS>
711.212296743

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.85182901277305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-6-yl acetate

> <JCHEM_LOGP>
-3.510395685000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.900873897296137

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.674427670766232

> <JCHEM_PKA_STRONGEST_BASIC>
3.0169121207368312

> <JCHEM_POLAR_SURFACE_AREA>
321.04999999999995

> <JCHEM_REFRACTIVITY>
163.76960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6H,7H,8H-pyrido[1,2-a]pyrazin-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   48                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   46                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46   33   17   47                                                  
CONECT   47   46                                                            
CONECT   48   13   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    9    5                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-6-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₇N₃O₁₇

Average Mass

711.6300 Da

Monoisotopic Mass

711.21230 Da

IUPAC Name

3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-6-yl acetate

Traditional Name

3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6H,7H,8H-pyrido[1,2-a]pyrazin-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC=C2N1C(=O)C(=CC(=O)C1=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC3OC(CO)C(O)C(O)C3O)=C1N)N=C2O

InChI Identifier

InChI=1S/C30H37N3O17/c1-10(36)46-19-4-2-3-14-27(44)32-13(28(45)33(14)19)7-15(37)12-5-11(47-29-25(42)23(40)21(38)17(8-34)49-29)6-16(20(12)31)48-30-26(43)24(41)22(39)18(9-35)50-30/h3,5-7,17-19,21-26,29-30,34-35,38-43H,2,4,8-9,31H2,1H3,(H,32,44)

InChI Key

XGPXVBOZOQIJPR-UHFFFAOYSA-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
Mycena rosella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Aniline or substituted anilines
Aryl ketone
Phenol ether
Benzoyl
Benzenoid
Pyrazine
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Enone
Acryloyl-group
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	-3.5	ChemAxon
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	321.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.77 m³·mol⁻¹	ChemAxon
Polarizability	66.85 Å³	ChemAxon
Number of Rings	5	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

Not Available

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

162815500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate (NP0312825)

MOL for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

3D MOL for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

3D SDF for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

3D-SDF for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

PDB for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

3D PDB for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

SMILES for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

INCHI for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

Structure for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)

3D Structure for NP0312825 (3-{2-[2-amino-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-2-oxoethylidene}-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-6-yl acetate)