NP-MRD: Showing NP-Card for 11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate (NP0184624)

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Record Information

Version

2.0

Created at

2022-09-03 23:47:22 UTC

Updated at

2022-09-03 23:47:22 UTC

NP-MRD ID

NP0184624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate

Description

11',16'-Bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecane]-5'-yl pyridine-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate is found in Bergia capensis. Based on a literature review very few articles have been published on 11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecane]-5'-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201472D          

 60 66  0  0  0  0            999 V2000
    4.5488    5.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0755    3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    4.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    3.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    3.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    2.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    3.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    3.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241    4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    5.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5105    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1932    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1154    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1964    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7244    4.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4339    0.5512    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
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 36 38  2  0  0  0  0
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  8 57  1  0  0  0  0
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 58 59  1  0  0  0  0
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 58 60  1  0  0  0  0
M  END

     RDKit          3D

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   -0.6260   -0.6199   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59108  1  0
 59109  1  0
M  END


  Mrv1652309042201472D          

 60 66  0  0  0  0            999 V2000
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    4.6895    3.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8253    3.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7221    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4814    2.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3834    3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3361    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 34 35  1  0  0  0  0
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 51 52  1  0  0  0  0
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 50 55  1  0  0  0  0
 39 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
  8 57  1  0  0  0  0
 28 57  1  0  0  0  0
 55 58  1  0  0  0  0
 32 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C(C)(C)C(CC(=O)OC)C2(C)C1OC13C(OC(C)=O)C(=O)OC(C4=COC=C4)C1(C)C(OC(C)=O)C(O)(C2=O)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C42H49NO17/c1-10-20(2)32(47)57-27-29(59-33(48)23-12-11-14-43-17-23)37(5,6)25(16-26(46)52-9)38(7)30(27)60-42-31(55-21(3)44)34(49)58-28(24-13-15-53-18-24)39(42,8)36(56-22(4)45)41(51,35(38)50)40(42)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3

> <INCHI_KEY>
ZMVBPXKNBMDURO-UHFFFAOYSA-N

> <FORMULA>
C42H49NO17

> <MOLECULAR_WEIGHT>
839.844

> <EXACT_MASS>
839.300049122

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.4561414102821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecane]-5'-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
3.2131233233333343

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.64618486865055

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.918532906426549

> <JCHEM_PKA_STRONGEST_BASIC>
3.239896713645166

> <JCHEM_POLAR_SURFACE_AREA>
242.88999999999993

> <JCHEM_REFRACTIVITY>
196.71989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecane]-5'-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.491   9.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.088   8.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.157   7.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.474   6.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.629   7.306   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.032   8.726   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.698   6.079   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.295   4.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.823   4.467   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.754   5.693   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.282   5.500   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.878   4.081   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.213   6.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.741   6.534   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.672   7.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.075   9.181   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.547   9.373   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.616   8.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.420   3.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.714   3.881   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.466   1.917   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.488   1.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.085   0.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.613   0.208   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.544   1.434   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.210  -1.212   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.738  -1.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.961   2.013   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.622   0.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.103   0.638   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.969  -0.636   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.448   0.336   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.617  -1.195   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.767   0.269   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.909  -1.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.588  -2.393   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.125  -2.496   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.731  -3.672   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.212   1.789   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.215   0.615   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.326   2.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.348   0.927   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.017  -0.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.345  -1.357   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.497  -0.334   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.881   1.077   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.797   3.571   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.245   4.731   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.222   6.198   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.780   4.383   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.765   5.566   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.233   7.011   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.716   7.273   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.219   8.195   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.420   2.888   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.813   3.878   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.364   3.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.128   1.635   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.361   2.558   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.543   1.029   0.000  0.00  0.00           O+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   57                                                  
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   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   22   29   30   57                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   58                                             
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41   55                                             
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42                                                       
CONECT   47   41   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   39   56   58                                             
CONECT   56   55   57                                                       
CONECT   57   56    8   28                                                  
CONECT   58   55   32   59   60                                             
CONECT   59   58   60                                                       
CONECT   60   59   58                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Value	Source
11',16'-Bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0,.0,]heptadecane]-5'-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₉NO₁₇

Average Mass

839.8440 Da

Monoisotopic Mass

839.30005 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C(C)(C)C(CC(=O)OC)C2(C)C1OC13C(OC(C)=O)C(=O)OC(C4=COC=C4)C1(C)C(OC(C)=O)C(O)(C2=O)C31CO1

InChI Identifier

InChI=1S/C42H49NO17/c1-10-20(2)32(47)57-27-29(59-33(48)23-12-11-14-43-17-23)37(5,6)25(16-26(46)52-9)38(7)30(27)60-42-31(55-21(3)44)34(49)58-28(24-13-15-53-18-24)39(42,8)36(56-22(4)45)41(51,35(38)50)40(42)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3

InChI Key

ZMVBPXKNBMDURO-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
Bergia capensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Oxane
Pyridine
Fatty acyl
Methyl ester
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Ketone
Lactone
Azacycle
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Oxirane
Ether
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
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

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

162871322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate (NP0184624)

MOL for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

3D MOL for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

3D SDF for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

3D-SDF for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

PDB for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

3D PDB for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

SMILES for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

INCHI for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

Structure for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)

3D Structure for NP0184624 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-4'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-5'-yl pyridine-3-carboxylate)