NP-MRD: Showing NP-Card for 9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0241368)

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Record Information

Version

2.0

Created at

2022-09-07 01:25:45 UTC

Updated at

2022-09-07 01:25:45 UTC

NP-MRD ID

NP0241368

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Description

9-Hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-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 9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203252D          

 48 50  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 20  1  4  0  0  0
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 45 46  1  0  0  0  0
  8 47  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
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 46 47  1  0
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 46  3  1  0
  3  2  1  0
  2  1  1  0
  7 39  1  0
 39 40  1  0
 39 38  1  0
 38 36  1  0
 36 37  2  0
 36 35  1  0
 35 34  2  0
 34 32  1  0
 32 33  1  0
 22 30  1  0
 30 31  1  0
 30 27  1  0
 32 20  1  0
  3  4  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 27 79  1  1
 26 77  1  0
 26 78  1  0
 24 73  1  6
 25 74  1  0
 25 75  1  0
 25 76  1  0
 22 72  1  1
 20 71  1  1
 18 67  1  6
 19 68  1  0
 19 69  1  0
 19 70  1  0
 17 65  1  0
 17 66  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 11 60  1  0
 10 59  1  0
  9 58  1  0
  8 57  1  0
  7 56  1  6
  6 54  1  0
  6 55  1  0
  4 53  1  1
 42 95  1  1
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  6
 45100  1  0
 46101  1  6
 48102  1  0
 48103  1  0
 48104  1  0
  3 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 40 94  1  0
 35 90  1  0
 34 89  1  0
 32 85  1  6
 33 86  1  0
 33 87  1  0
 33 88  1  0
 30 83  1  1
 31 84  1  0
M  END


  Mrv1652309072203252D          

 48 50  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   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   -0.8250    0.0000 O   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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.5701    0.0000 C   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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   -3.7125    0.0000 O   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   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
   -4.2868   -4.1250    0.0000 C   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
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.8430    0.0000 O   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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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    0.8250    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 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
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 20  1  4  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
  8 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)OC(OC2C(C)CC(C)(O)C(=O)C=CC=CC(COC3OC(C)C(O)C(OC)C3OC)C(C)OC(=O)C=CC2C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O13/c1-19-14-15-27(37)46-22(4)24(18-44-34-32(43-9)31(42-8)28(38)23(5)47-34)12-10-11-13-26(36)35(6,40)17-20(2)30(19)48-33-29(39)25(41-7)16-21(3)45-33/h10-15,19-25,28-34,38-40H,16-18H2,1-9H3

> <INCHI_KEY>
CCBSLQOITPAPFB-UHFFFAOYSA-N

> <FORMULA>
C35H56O13

> <MOLECULAR_WEIGHT>
684.82

> <EXACT_MASS>
684.372091863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.82726510924336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_LOGP>
3.1908234376666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.986775622204082

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.314208518049846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.560203558493142

> <JCHEM_POLAR_SURFACE_AREA>
168.67000000000002

> <JCHEM_REFRACTIVITY>
177.29790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -1.540   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      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.096  -1.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.519  -4.353   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.992  -3.440   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   20   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   10   46                                                  
CONECT   46   45                                                            
CONECT   47    8    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₁₃

Average Mass

684.8200 Da

Monoisotopic Mass

684.37209 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(C)OC(OC2C(C)CC(C)(O)C(=O)C=CC=CC(COC3OC(C)C(O)C(OC)C3OC)C(C)OC(=O)C=CC2C)C1O

InChI Identifier

InChI=1S/C35H56O13/c1-19-14-15-27(37)46-22(4)24(18-44-34-32(43-9)31(42-8)28(38)23(5)47-34)12-10-11-13-26(36)35(6,40)17-20(2)30(19)48-33-29(39)25(41-7)16-21(3)45-33/h10-15,19-25,28-34,38-40H,16-18H2,1-9H3

InChI Key

CCBSLQOITPAPFB-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
Glycosyl compound
O-glycosyl compound
Acyloin
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Secondary alcohol
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Dialkyl ether
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
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

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

162815405

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0241368)

MOL for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D MOL for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D SDF for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D-SDF for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

PDB for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D PDB for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

SMILES for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

INCHI for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

Structure for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D Structure for NP0241368 (9-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)