NP-MRD: Showing NP-Card for 6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate (NP0308699)

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Record Information

Version

2.0

Created at

2022-09-11 02:40:52 UTC

Updated at

2022-09-11 02:40:52 UTC

NP-MRD ID

NP0308699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate

Description

6-Acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]Octadecan-8-yl benzoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate is found in Marsdenia tenacissima. 6-Acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]Octadecan-8-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502572D          

 72 80  0  0  0  0            999 V2000
    5.0308   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4066   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7096    5.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5247    3.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   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
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 34 35  1  0  0  0  0
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  8 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 38 69  1  0  0  0  0
 21 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
M  END

     RDKit          3D

150158  0  0  0  0  0  0  0  0999 V2000
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   -9.1057    2.9607    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251502572D          

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 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  8 36  1  0  0  0  0
 26 36  1  0  0  0  0
 31 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
 40 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
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 49 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  1  0  0  0  0
 45 65  1  0  0  0  0
 65 66  1  0  0  0  0
 43 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 38 69  1  0  0  0  0
 21 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(OC(=O)C2=CC=CC=C2)C2(C)C(CCC22OC22CCC3CC(CCC3(C)C12)OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H78O19/c1-10-25(2)46(60)68-43-44-50(6)19-17-31(22-30(50)16-20-52(44)53(72-52)21-18-32(26(3)55)51(53,7)45(43)71-47(61)29-14-12-11-13-15-29)66-35-23-33(62-8)40(27(4)64-35)69-49-39(59)42(63-9)41(28(5)65-49)70-48-38(58)37(57)36(56)34(24-54)67-48/h11-15,25,27-28,30-45,48-49,54,56-59H,10,16-24H2,1-9H3

> <INCHI_KEY>
UPJQLJGFZYGNPQ-UHFFFAOYSA-N

> <FORMULA>
C53H78O19

> <MOLECULAR_WEIGHT>
1019.188

> <EXACT_MASS>
1018.513730292

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
109.21426672015494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.392465335333337

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.53585621622667

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.979404419905302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565261346

> <JCHEM_POLAR_SURFACE_AREA>
257.18999999999994

> <JCHEM_REFRACTIVITY>
249.9201

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.391  -2.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.398  -0.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.882  -1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.359  -2.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.889  -0.054   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.164   0.810   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.374  -0.325   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.342  -0.867   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.334  -2.044   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.850  -1.773   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.811  -3.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.804  -4.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.281  -6.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.765  -6.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.228  -5.212   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.295  -3.764   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.179   4.152   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.919   4.655   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.950   5.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.929   1.666   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.491   4.833   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.498   6.011   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.022   7.459   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.029   8.636   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.552  10.085   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.538   7.730   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.061   9.179   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.577   9.450   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.569   8.272   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.085   8.543   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.078   7.366   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.609   9.992   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.125  10.263   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.117   9.085   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.594   7.637   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.587   6.460   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.064   5.011   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.548   4.740   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      21.103   6.731   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      22.095   5.554   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      21.626   8.179   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      23.142   8.450   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      20.633   9.357   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      21.156  10.805   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      15.616  11.169   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      16.139  12.617   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      15.146  13.795   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.100  10.898   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.107  12.075   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.530   6.553   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.046   6.824   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      12.007   5.104   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -1.032  -0.834   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   70                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24   26                                                       
CONECT   26   25   24   27   36                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    8   26                                                  
CONECT   37   31   38                                                       
CONECT   38   37   39   69                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   67                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   65                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   62                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   51   61                                                  
CONECT   61   60                                                            
CONECT   62   49   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   45   66                                                  
CONECT   66   65                                                            
CONECT   67   43   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   38                                                       
CONECT   70   21   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  160    0
END

View in JSmol

Synonyms

Value	Source
6-Acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-8-yl benzoic acid	Generator
6-Acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoic acid	Generator

Chemical Formula

C₅₃H₇₈O₁₉

Average Mass

1019.1880 Da

Monoisotopic Mass

1018.51373 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C(OC(=O)C2=CC=CC=C2)C2(C)C(CCC22OC22CCC3CC(CCC3(C)C12)OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1)C(C)=O

InChI Identifier

InChI=1S/C53H78O19/c1-10-25(2)46(60)68-43-44-50(6)19-17-31(22-30(50)16-20-52(44)53(72-52)21-18-32(26(3)55)51(53,7)45(43)71-47(61)29-14-12-11-13-15-29)66-35-23-33(62-8)40(27(4)64-35)69-49-39(59)42(63-9)41(28(5)65-49)70-48-38(58)37(57)36(56)34(24-54)67-48/h11-15,25,27-28,30-45,48-49,54,56-59H,10,16-24H2,1-9H3

InChI Key

UPJQLJGFZYGNPQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marsdenia tenacissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Steroid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Oxepane
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Monocyclic benzene moiety
Ketone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Oxirane
Oxacycle
Organoheterocyclic compound
Acetal
Dialkyl ether
Polyol
Organic oxide
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.53	ALOGPS
logP	4.39	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	257.19 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	249.92 m³·mol⁻¹	ChemAxon
Polarizability	109.21 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate (NP0308699)

MOL for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

3D MOL for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

3D SDF for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

3D-SDF for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

PDB for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

3D PDB for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

SMILES for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

INCHI for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

Structure for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)

3D Structure for NP0308699 (6-acetyl-14-({5-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7,11-dimethyl-9-[(2-methylbutanoyl)oxy]-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-8-yl benzoate)