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-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate (NP0246795)

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Record Information

Version

2.0

Created at

2022-09-07 08:22:41 UTC

Updated at

2022-09-07 08:22:42 UTC

NP-MRD ID

NP0246795

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-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-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-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecane]-4'-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-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate is found in Bergia capensis. 11',16'-Bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecane]-4'-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520072D          

 60 66  0  0  0  0            999 V2000
    7.1265   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4899   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -1.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -2.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -4.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3456   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6390   -3.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4684    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4195    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6550    2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2906    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.6933    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
 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  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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  8 55  1  0  0  0  0
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 43 58  1  0  0  0  0
 21 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

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
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    3.7322   -0.3843   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.5625   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -0.6406   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4603    7.0507    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191520072D          

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M  END
> <DATABASE_ID>
NP0246795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C2OC34C(OC(C)=O)C(=O)OC(C5=COC=C5)C3(C)C(OC(C)=O)C(O)(C(=O)C2(C)C(CC(=O)OC)C1(C)C)C41CO1

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

> <INCHI_KEY>
UQJOIFYZDKGEAN-UHFFFAOYSA-N

> <FORMULA>
C42H49NO17

> <MOLECULAR_WEIGHT>
839.844

> <EXACT_MASS>
839.300049122

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.44744731423572

> <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-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecane]-4'-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.2131233233333343

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.64618484269047

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.918532905110345

> <JCHEM_PKA_STRONGEST_BASIC>
3.239095773752908

> <JCHEM_POLAR_SURFACE_AREA>
242.88999999999996

> <JCHEM_REFRACTIVITY>
196.71990000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      13.303  -6.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.369  -4.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.842  -4.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.248  -6.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.908  -3.769   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.502  -2.348   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.381  -3.965   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.447  -2.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.919  -2.937   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.326  -4.358   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.259  -5.583   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.787  -5.386   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.665  -7.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.599  -8.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.005  -9.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.478  -9.845   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.544  -8.621   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.138  -7.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.986  -1.712   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.424  -2.062   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.035  -1.152   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.484  -2.649   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.512  -3.796   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.032  -5.259   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.059  -6.407   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.525  -5.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.015  -3.019   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.455  -4.495   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.071  -1.885   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.637  -0.397   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.713   0.704   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.237   0.481   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.921   1.860   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.819   2.937   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.455   2.222   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.874   0.007   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.120   1.183   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.557   1.500   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.783   2.832   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.549   4.167   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.776   5.499   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.089   4.172   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.161   1.356   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.352   2.885   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.765   1.100   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.634   2.371   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.580  -0.291   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.259   1.091   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.107  -0.095   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.701   1.326   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.228   1.522   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.162   0.297   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.822   2.943   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.350   3.139   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.041  -1.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.297  -0.429   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.481  -1.864   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.736   0.026   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.276   0.053   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.530  -1.294   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   55                                                  
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   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   36   58                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   30   21   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   45   58                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   19   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   49    8   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   43   21   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-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0,.0,]heptadecane]-4'-yl pyridine-3-carboxylic acid	Generator
11',16'-Bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecane]-4'-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₉NO₁₇

Average Mass

839.8440 Da

Monoisotopic Mass

839.30005 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C2OC34C(OC(C)=O)C(=O)OC(C5=COC=C5)C3(C)C(OC(C)=O)C(O)(C(=O)C2(C)C(CC(=O)OC)C1(C)C)C41CO1

InChI Identifier

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

InChI Key

UQJOIFYZDKGEAN-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
logP	2.93	ALOGPS
logP	3.21	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.92	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	242.89 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	196.72 m³·mol⁻¹	ChemAxon
Polarizability	82.45 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate (NP0246795)

MOL for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

3D MOL for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

3D SDF for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

3D-SDF for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

PDB for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

3D PDB for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

SMILES for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

INCHI for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

Structure for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)

3D Structure for NP0246795 (11',16'-bis(acetyloxy)-13'-(furan-3-yl)-10'-hydroxy-7'-(2-methoxy-2-oxoethyl)-6',6',8',12'-tetramethyl-5'-[(2-methylbutanoyl)oxy]-9',15'-dioxo-2',14'-dioxaspiro[oxirane-2,17'-tetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan]-4'-yl pyridine-3-carboxylate)