NP-MRD: Showing NP-Card for 5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione (NP0156905)

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Record Information

Version

2.0

Created at

2022-09-02 14:11:04 UTC

Updated at

2022-09-02 14:11:04 UTC

NP-MRD ID

NP0156905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione

Description

5-{[(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 5-{[(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522342D          

 60 66  0  0  0  0            999 V2000
    3.3023   -5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -4.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -3.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    1.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    2.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0534   -5.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -7.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -7.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -7.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -8.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -6.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5935   -3.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1124   -2.6861    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 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
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 58 59  2  0  0  0  0
 11 59  1  0  0  0  0
 59 60  1  0  0  0  0
  7 60  1  0  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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    1.6932   -0.2401    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.4658    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191522342D          

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M  END
> <DATABASE_ID>
NP0156905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(C)(O)C1=CC(=O)C2=C(COC3CC(C)(N)C(O)C(C)O3)C=C3C(=O)C4=CC=C(C5CC(C(OC6CC(O)C(O)C(C)O6)C(C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H56N2O15/c1-17-35(49)27(48)14-30(57-17)60-39-18(2)56-28(12-25(39)45(7)8)22-9-10-23-33(37(22)51)38(52)34-24(36(23)50)11-21(16-55-31-15-42(5,44)41(53)19(3)58-31)32-26(47)13-29(59-40(32)34)43(6,54)20(4)46/h9-11,13,17-20,25,27-28,30-31,35,39,41,46,48-49,51,53-54H,12,14-16,44H2,1-8H3

> <INCHI_KEY>
NXVFOCZKPDWDTH-UHFFFAOYSA-N

> <FORMULA>
C43H56N2O15

> <MOLECULAR_WEIGHT>
840.92

> <EXACT_MASS>
840.368069111

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
90.69369455433909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.7051229186251318

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.33373749577941

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.094843524259351

> <JCHEM_PKA_STRONGEST_BASIC>
9.509236834142344

> <JCHEM_POLAR_SURFACE_AREA>
257.22999999999996

> <JCHEM_REFRACTIVITY>
214.77800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.164  -9.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.156  -8.215   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.644  -8.507   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.660  -6.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.115  -7.264   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.205  -6.256   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.652  -1.522   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   0.224   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.156  -0.067   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.148   1.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.636   0.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.628   1.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.656   0.776   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.282   2.720   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.132   3.426   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.123   4.590   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.644   3.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.148   5.172   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.652   2.553   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.742  -6.178   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.254  -5.887   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.262  -7.051   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.758  -8.507   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.766  -9.671   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.262 -11.126   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.270 -12.290   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.766 -13.745   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.775 -14.909   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.254 -14.036   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.750 -15.491   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.246 -12.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.734 -13.163   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.750 -11.417   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.246  -8.798   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.742 -10.253   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.238  -7.633   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      19.775  -6.760   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      20.783  -7.924   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.279  -5.305   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.717  -6.760   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.197  -5.887   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.677  -5.014   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   60                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   59                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15                                                       
CONECT   25   12   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   55                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   53                                                  
CONECT   33   32   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38                                                       
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   33                                                       
CONECT   50   35   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   32   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   29   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   26   59                                                  
CONECT   59   58   11   60                                                  
CONECT   60   59    7                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₆N₂O₁₅

Average Mass

840.9200 Da

Monoisotopic Mass

840.36807 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)C(C)(O)C1=CC(=O)C2=C(COC3CC(C)(N)C(O)C(C)O3)C=C3C(=O)C4=CC=C(C5CC(C(OC6CC(O)C(O)C(C)O6)C(C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

InChI Identifier

InChI=1S/C43H56N2O15/c1-17-35(49)27(48)14-30(57-17)60-39-18(2)56-28(12-25(39)45(7)8)22-9-10-23-33(37(22)51)38(52)34-24(36(23)50)11-21(16-55-31-15-42(5,44)41(53)19(3)58-31)32-26(47)13-29(59-40(32)34)43(6,54)20(4)46/h9-11,13,17-20,25,27-28,30-31,35,39,41,46,48-49,51,53-54H,12,14-16,44H2,1-8H3

InChI Key

NXVFOCZKPDWDTH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.64	ALOGPS
logP	0.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	214.78 m³·mol⁻¹	ChemAxon
Polarizability	90.69 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	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

10234548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione (NP0156905)

MOL for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D MOL for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D SDF for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D-SDF for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

PDB for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D PDB for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

SMILES for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

INCHI for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

Structure for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D Structure for NP0156905 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)