NP-MRD: Showing NP-Card for Silviatine E (NP0332400)

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Record Information

Version

2.0

Created at

2024-01-23 00:01:09 UTC

Updated at

2024-09-03 04:19:04 UTC

NP-MRD ID

NP0332400

Natural Product DOI

https://doi.org/10.57994/1619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Silviatine E

Description

Silviatine E belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). Based on a literature review very few articles have been published on Silviatine E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232400012D          

110113  0  0  1  0            999 V2000
    1.8199    3.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1253    4.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3012    4.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    2.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    1.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2446    2.9361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 01232400012D          

110113  0  0  1  0            999 V2000
    1.8199    3.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1524   -1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9268   -1.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9063    0.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1500   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924   -3.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6200   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 96101  2  0  0  0  0
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101103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
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104107  1  0  0  0  0
103108  1  0  0  0  0
 99108  1  0  0  0  0
108109  2  0  0  0  0
 95110  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C(=O)O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(OC2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]13C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H53NO16/c1-13-19(3)35(47)50-18-39-33(56-36(48)20(4)14-2)30(52-23(7)43)28-32(53-24(8)44)40(39,57-38(28,10)11)21(5)29(51-22(6)42)31(34(39)54-25(9)45)55-37(49)26-15-16-27(46)41(12)17-26/h14-17,19,21,28-34H,13,18H2,1-12H3/b20-14-/t19-,21-,28?,29-,30-,31+,32-,33-,34+,39-,40-/m1/s1

> <INCHI_KEY>
IEENCNNCPOLOQP-FFXLREQYSA-N

> <FORMULA>
C40H53NO16

> <MOLECULAR_WEIGHT>
803.855

> <EXACT_MASS>
803.336434631

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.62353192513473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6R,7S,8R,12R)-3,5,8,12-tetrakis(acetyloxy)-2,10,10-trimethyl-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
2.9419675249999977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3161882298819507

> <JCHEM_POLAR_SURFACE_AREA>
213.64

> <JCHEM_REFRACTIVITY>
195.05700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6R,7S,8R,12R)-3,5,8,12-tetrakis(acetyloxy)-2,10,10-trimethyl-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  O   UNK     0       3.397   6.878   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.561   6.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.590   7.415   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       2.101   7.716   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0       0.993   8.902   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0      -0.562   8.437   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0       0.884   4.482   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.300   3.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.971   4.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.457   5.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.817   4.644   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.316   4.293   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       2.505   6.481   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.792   8.278   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.994   9.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.589   9.760   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       5.819   8.238   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.112   9.990   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       5.359  11.283   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       4.181  11.116   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       4.561  12.608   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       2.946  12.035   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.799  13.568   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.423  12.265   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.353  10.614   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       2.142   9.854   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       0.730   6.996   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      -0.661   6.908   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.224   7.588   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.735   8.139   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.545   9.448   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.226   7.753   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.809   6.601   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      -2.880   9.123   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -1.867   5.977   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -2.145   3.618   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.761   3.269   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -5.158   3.916   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.802   2.134   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.995   1.933   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      -3.628   4.324   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -2.289   5.086   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.487   5.858   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.805   5.318   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.694   2.868   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0       0.191   2.253   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.654   3.029   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.809   3.134   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       4.386   4.562   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.504   3.952   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0       5.654   2.462   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.662   2.529   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.330   2.115   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.637   1.178   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       9.741  -0.074   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.889   0.281   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.534   2.430   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.684   0.717   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0      10.688   3.134   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0      10.840   4.666   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.647   4.269   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0      12.336   3.132   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      13.127   1.811   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.778   3.674   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.062   4.648   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0       8.389   4.082   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.016   2.275   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0       4.414   1.629   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0       4.331   3.355   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.794   4.331   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.678   5.754   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0       7.986   4.942   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.490   7.063   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.370   6.567   0.000  0.00  0.00           H+0
HETATM   75  O   UNK     0       6.712   3.087   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.483   2.134   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       0.355   0.663   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.929  -0.315   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      -2.447  -0.056   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.556  -1.721   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.279  -1.270   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.058   1.275   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0       1.722  -0.080   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       0.801  -1.516   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -0.285  -2.783   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -0.559  -4.337   0.000  0.00  0.00           C+0
HETATM   87  H   UNK     0      -1.749  -5.315   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.041  -5.755   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.971  -4.164   0.000  0.00  0.00           H+0
HETATM   90  O   UNK     0      -1.730  -3.544   0.000  0.00  0.00           O+0
HETATM   91  H   UNK     0       2.801  -1.179   0.000  0.00  0.00           H+0
HETATM   92  C   UNK     0       3.042   0.733   0.000  0.00  0.00           C+0
HETATM   93  H   UNK     0       1.692   1.473   0.000  0.00  0.00           H+0
HETATM   94  O   UNK     0       3.540  -0.929   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       4.013  -2.501   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       5.546  -2.903   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.627  -4.441   0.000  0.00  0.00           C+0
HETATM   98  H   UNK     0       4.335  -5.279   0.000  0.00  0.00           H+0
HETATM   99  C   UNK     0       6.999  -5.140   0.000  0.00  0.00           C+0
HETATM  100  H   UNK     0       7.079  -6.678   0.000  0.00  0.00           H+0
HETATM  101  C   UNK     0       6.838  -2.064   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0       6.757  -0.526   0.000  0.00  0.00           H+0
HETATM  103  N   UNK     0       8.210  -2.763   0.000  0.00  0.00           N+0
HETATM  104  C   UNK     0       9.501  -1.925   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0      10.340  -3.217   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      10.793  -1.086   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.663  -0.633   0.000  0.00  0.00           H+0
HETATM  108  C   UNK     0       8.290  -4.301   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       9.662  -5.001   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       3.303  -4.003   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   27   28                                             
CONECT   11   10   12   13   47                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   14                                                            
CONECT   27   10                                                            
CONECT   28   10   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35    9                                                            
CONECT   36    9   37   41   76                                             
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   36   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45    8                                                            
CONECT   46    8   47   76   77                                             
CONECT   47   46   11   48   67                                             
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   66                                                  
CONECT   53   52   54   58   59                                             
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   53   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66   52                                                            
CONECT   67   47   68   69   92                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   73   74                                             
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   71                                                            
CONECT   75   70                                                            
CONECT   76   46   36                                                       
CONECT   77   46   78   82   83                                             
CONECT   78   77   79   80   81                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83   77   84   91   92                                             
CONECT   84   83   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87   88   89                                             
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   86                                                            
CONECT   90   85                                                            
CONECT   91   83                                                            
CONECT   92   83   67   93   94                                             
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94   96  110                                                  
CONECT   96   95   97  101                                                  
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  108                                                  
CONECT  100   99                                                            
CONECT  101   96  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104  108                                                  
CONECT  104  103  105  106  107                                             
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107  104                                                            
CONECT  108  103   99  109                                                  
CONECT  109  108                                                            
CONECT  110   95                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  226    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₃NO₁₆

Average Mass

803.8550 Da

Monoisotopic Mass

803.33643 Da

IUPAC Name

(1S,2R,3R,4S,5R,6R,7S,8R,12R)-3,5,8,12-tetrakis(acetyloxy)-2,10,10-trimethyl-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(=C(C(=O)O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(OC2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]13C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H53NO16/c1-13-19(3)35(47)50-18-39-33(56-36(48)20(4)14-2)30(52-23(7)43)28-32(53-24(8)44)40(39,57-38(28,10)11)21(5)29(51-22(6)42)31(34(39)54-25(9)45)55-37(49)26-15-16-27(46)41(12)17-26/h14-17,19,21,28-34H,13,18H2,1-12H3/b20-14-/t19-,21-,28?,29-,30-,31+,32-,33-,34+,39-,40-/m1/s1

InChI Key

IEENCNNCPOLOQP-FFXLREQYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Elemane sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Methylpyridine
Oxepane
Fatty acid ester
Dihydropyridine
Fatty acyl
Pyridine
N-acyl-amine
Monosaccharide
Hydropyridine
Cyclitol or derivatives
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	2.94	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	213.64 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	81.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Silviatine E (NP0332400)

MOL for NP0332400 (Silviatine E)

3D MOL for NP0332400 (Silviatine E)

3D SDF for NP0332400 (Silviatine E)

3D-SDF for NP0332400 (Silviatine E)

PDB for NP0332400 (Silviatine E)

3D PDB for NP0332400 (Silviatine E)

SMILES for NP0332400 (Silviatine E)

INCHI for NP0332400 (Silviatine E)

Structure for NP0332400 (Silviatine E)

3D Structure for NP0332400 (Silviatine E)