NP-MRD: Showing NP-Card for 3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione (NP0319044)

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Record Information

Version

1.0

Created at

2022-09-11 19:52:48 UTC

Updated at

2022-09-11 19:52:48 UTC

NP-MRD ID

NP0319044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione

Description

3-[(2R)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-1,2-dihydronaphthalene-1,2-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 3-[(2R)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-1,2-dihydronaphthalene-1,2-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221522D          

 51 56  0  0  1  0            999 V2000
   -4.2986   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    0.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0488    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3309   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   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
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -0.5558    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 35  1  0  0  0  0
 19 36  2  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 10 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
  8 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -4.3896   -3.7314   -2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -3.0215   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2294   -1.5440    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4607   -1.7430    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -1.5107   -0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8535   -0.0112    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1365    1.4728    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 56  1  6
  7 57  1  0
M  END


  Mrv1652309112221522D          

 51 56  0  0  1  0            999 V2000
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    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   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
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -0.5558    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 10 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
  8 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1N)O[C@H](CC1=C(O)C2=C(C=CC(C3CCC(OC4CCC(O)C(C)O4)C(C)O3)=C2O)C(=O)C1=O)[C@]1(O)CC(C)=CC(=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41-42,45-46H,7-12,14-15,38H2,1-4H3/t17?,18?,19?,23?,24?,26?,27?,28-,29?,30?,36-,37-/m1/s1

> <INCHI_KEY>
WTGIIZMZZKBZQF-CNUCWHPSSA-N

> <FORMULA>
C37H49NO13

> <MOLECULAR_WEIGHT>
715.793

> <EXACT_MASS>
715.320390642

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.5880742646247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-1,2-dihydronaphthalene-1,2-dione

> <JCHEM_LOGP>
0.3628377200303025

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.600934346142202

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.249921285963348

> <JCHEM_PKA_STRONGEST_BASIC>
9.452812376792869

> <JCHEM_POLAR_SURFACE_AREA>
224.53

> <JCHEM_REFRACTIVITY>
182.93930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione

> <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      -8.024  -0.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.508   0.142   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.981   1.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.464   1.857   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.938   3.304   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.474   0.677   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.958   0.945   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.484  -1.037   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.518  -1.037   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   51                                             
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   36                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25                                                       
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   20                                                       
CONECT   36   19   15   37                                                  
CONECT   37   36                                                            
CONECT   38   16   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   12   41                                                  
CONECT   41   40                                                            
CONECT   42   10   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
CONECT   51    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₁₃

Average Mass

715.7930 Da

Monoisotopic Mass

715.32039 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1N)O[C@H](CC1=C(O)C2=C(C=CC(C3CCC(OC4CCC(O)C(C)O4)C(C)O3)=C2O)C(=O)C1=O)[C@]1(O)CC(C)=CC(=O)[C@H]1O

InChI Identifier

InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41-42,45-46H,7-12,14-15,38H2,1-4H3/t17?,18?,19?,23?,24?,26?,27?,28-,29?,30?,36-,37-/m1/s1

InChI Key

WTGIIZMZZKBZQF-CNUCWHPSSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Naphthoquinone
1-naphthol
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Enol
Dialkyl ether
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
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	0.36	ChemAxon
pKa (Strongest Acidic)	5.25	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	224.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.94 m³·mol⁻¹	ChemAxon
Polarizability	74.59 Å³	ChemAxon
Number of Rings	6	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

78445600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione (NP0319044)

MOL for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

3D MOL for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

3D SDF for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

3D-SDF for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

PDB for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

3D PDB for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

SMILES for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

INCHI for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

Structure for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)

3D Structure for NP0319044 (3-[(2r)-2-[(5-amino-6-methyloxan-2-yl)oxy]-2-[(1s,6s)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione)