NP-MRD: Showing NP-Card for 26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione (NP0322407)

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Record Information

Version

2.0

Created at

2022-09-12 01:09:36 UTC

Updated at

2022-09-12 01:09:36 UTC

NP-MRD ID

NP0322407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione

Description

26-[6-({4-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203092D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

175178  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122203092D          

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   10.2109    6.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    5.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8901   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    1.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.5948    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
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 29 34  1  0  0  0  0
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 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 35 52  1  0  0  0  0
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 59 60  1  0  0  0  0
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  7 72  1  0  0  0  0
  5 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
  3 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CC(O)CC=C(C)C(=O)CC(O)CCCCCC(=O)OC(CC(O)C(C)C(O)C(C)C(CC(C)C)OC3CC(OC4CC(O)C(O)C(C)O4)C(O)C(C)O3)C(C)C=CC=CC=CC(O)C2)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H98O19/c1-32(2)24-48(76-54-31-50(58(69)39(9)73-54)77-52-29-46(64)56(67)37(7)71-52)36(6)55(66)35(5)45(63)28-47-34(4)18-14-11-12-15-19-40(59)25-43(74-53-30-49(70-10)57(68)38(8)72-53)26-42(61)23-22-33(3)44(62)27-41(60)20-16-13-17-21-51(65)75-47/h11-12,14-15,18-19,22,32,34-43,45-50,52-61,63-64,66-69H,13,16-17,20-21,23-31H2,1-10H3

> <INCHI_KEY>
YHKHXAQVOCOLJP-UHFFFAOYSA-N

> <FORMULA>
C58H98O19

> <MOLECULAR_WEIGHT>
1099.403

> <EXACT_MASS>
1098.670230936

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
122.77574907781164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione

> <JCHEM_LOGP>
4.689680527000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.159343329427855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698430232119147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766958564899645

> <JCHEM_POLAR_SURFACE_AREA>
290.05

> <JCHEM_REFRACTIVITY>
289.36190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.615   1.231   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.607   2.395   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.111   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.103   5.014   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.607   6.469   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.599   7.633   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.913   7.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.409   8.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.417   9.962   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.913  11.417   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.930   9.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.434   8.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.946   7.924   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.450   6.469   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.962   6.178   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.466   4.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.979   4.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.987   5.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.483   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.491   4.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.507   2.395   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.011   5.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.507   6.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.524   4.723   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.028   3.268   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.532   5.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.028   7.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.044   5.596   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.548   4.141   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.060   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.068   5.014   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.564   2.395   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.052   6.760   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.548   8.215   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.036   8.507   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.532   9.962   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.019  10.253   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.515  11.708   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  11.999   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.499  13.454   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.987  13.745   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.507  14.618   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003  16.073   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.019  14.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.028  15.491   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.524  12.872   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.540  11.126   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.036  12.581   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      18.052  10.835   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.060  11.999   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.556   9.380   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.995   2.686   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.499   1.231   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.011   0.940   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.491   0.067   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.995  -1.389   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.987  -2.553   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.475  -2.262   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.970  -0.807   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.458  -0.515   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.450  -1.680   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.954   0.940   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.442   1.231   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.434   0.067   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.938   2.686   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.946   3.850   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.426   2.977   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.921   4.432   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.409   4.723   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -0.599   3.559   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.095   6.178   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -3.119   6.760   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -4.128   5.596   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.640   5.887   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.623   4.141   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -4.632   2.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   76                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   73                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   72                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   53                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   52                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39                                                       
CONECT   48   37   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   35                                                       
CONECT   53   19   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70    7                                                       
CONECT   73    5   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74    3   77                                                  
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₈O₁₉

Average Mass

1099.4030 Da

Monoisotopic Mass

1098.67023 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CC(O)CC=C(C)C(=O)CC(O)CCCCCC(=O)OC(CC(O)C(C)C(O)C(C)C(CC(C)C)OC3CC(OC4CC(O)C(O)C(C)O4)C(O)C(C)O3)C(C)C=CC=CC=CC(O)C2)OC(C)C1O

InChI Identifier

InChI=1S/C58H98O19/c1-32(2)24-48(76-54-31-50(58(69)39(9)73-54)77-52-29-46(64)56(67)37(7)71-52)36(6)55(66)35(5)45(63)28-47-34(4)18-14-11-12-15-19-40(59)25-43(74-53-30-49(70-10)57(68)38(8)72-53)26-42(61)23-22-33(3)44(62)27-41(60)20-16-13-17-21-51(65)75-47/h11-12,14-15,18-19,22,32,34-43,45-50,52-61,63-64,66-69H,13,16-17,20-21,23-31H2,1-10H3

InChI Key

YHKHXAQVOCOLJP-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Fatty acyl
Oxane
Monosaccharide
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	4.69	ChemAxon
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.05 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	289.36 m³·mol⁻¹	ChemAxon
Polarizability	122.78 Å³	ChemAxon
Number of Rings	4	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

163047943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione (NP0322407)

MOL for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

3D MOL for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

3D SDF for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

3D-SDF for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

PDB for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

3D PDB for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

SMILES for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

INCHI for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

Structure for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)

3D Structure for NP0322407 (26-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione)