NP-MRD: Showing NP-Card for Silviatine A (NP0332402)

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Record Information

Version

2.0

Created at

2024-01-23 00:03:20 UTC

Updated at

2024-09-03 04:19:04 UTC

NP-MRD ID

NP0332402

Natural Product DOI

https://doi.org/10.57994/1621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Silviatine A

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308182211292D          

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M  END


  Mrv1652308182211292D          

 51 55  0  0  1  0            999 V2000
    0.8736    6.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    5.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    4.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    3.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5648    2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0512    1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9636    2.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    2.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    3.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    5.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    5.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    6.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    4.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    3.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    2.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    0.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    1.1184    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
  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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 18  1  6  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 27 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC[C@@]12[C@@H](O)[C@H](C[C@@H](C)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(=O)C1=CN(C)C(=O)C=C1)C2=O)OC(=O)C1=CN(C)C(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N2O13/c1-9-18(2)31(44)47-17-35-28(42)23(49-32(45)21-10-12-24(40)37(7)15-21)14-19(3)36(35)30(48-20(4)39)26(34(5,6)51-36)27(29(35)43)50-33(46)22-11-13-25(41)38(8)16-22/h10-13,15-16,18-19,23,26-28,30,42H,9,14,17H2,1-8H3/t18?,19-,23+,26-,27+,28+,30-,35+,36-/m1/s1

> <INCHI_KEY>
HPZNCFSLZGFDST-IRTODGNOSA-N

> <FORMULA>
C36H44N2O13

> <MOLECULAR_WEIGHT>
712.749

> <EXACT_MASS>
712.284339485

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.39859053585113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-{[(2-methylbutanoyl)oxy]methyl}-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.779762626999998

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49058361275052

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368761295986054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0426805028482686

> <JCHEM_POLAR_SURFACE_AREA>
192.35

> <JCHEM_REFRACTIVITY>
177.26740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-{[(2-methylbutanoyl)oxy]methyl}-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-AUG-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-AUG-22         0                                  
HETATM    1  C   UNK     0       1.631  12.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.559  11.024   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.364   9.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.829   9.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.273   8.009   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.791   8.543   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.835   6.358   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.015   4.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.788   4.207   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.941  -1.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.373  -0.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.447   1.213   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.096   3.497   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.713   3.601   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.917   4.523   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.642   2.228   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.799   5.285   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.659   5.472   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.019   4.653   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.875   7.054   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.942   8.280   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.536   9.700   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.604  10.925   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.064   9.895   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.659  11.316   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.997   8.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.402   7.249   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.064   5.427   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.808   0.990   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.007  -0.081   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.789  -1.728   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.534   0.610   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.597  -0.504   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      11.093  -0.141   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      12.157  -1.255   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.527   1.337   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.023   1.701   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.464   2.451   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.967   2.088   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                                                       
CONECT    9    8   10   16   39                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17   22                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   27                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   31                                                       
CONECT   39   27    9   40                                                  
CONECT   40   39                                                            
CONECT   41   12   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   44                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄N₂O₁₃

Average Mass

712.7490 Da

Monoisotopic Mass

712.28434 Da

IUPAC Name

(1S,2R,4S,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-{[(2-methylbutanoyl)oxy]methyl}-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

(1S,2R,4S,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-{[(2-methylbutanoyl)oxy]methyl}-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC[C@@]12[C@@H](O)[C@H](C[C@@H](C)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(=O)C1=CN(C)C(=O)C=C1)C2=O)OC(=O)C1=CN(C)C(=O)C=C1

InChI Identifier

InChI=1S/C36H44N2O13/c1-9-18(2)31(44)47-17-35-28(42)23(49-32(45)21-10-12-24(40)37(7)15-21)14-19(3)36(35)30(48-20(4)39)26(34(5,6)51-36)27(29(35)43)50-33(46)22-11-13-25(41)38(8)16-22/h10-13,15-16,18-19,23,26-28,30,42H,9,14,17H2,1-8H3/t18?,19-,23+,26-,27+,28+,30-,35+,36-/m1/s1

InChI Key

HPZNCFSLZGFDST-IRTODGNOSA-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

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	2.31	ALOGPS
logP	1.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	192.35 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.27 m³·mol⁻¹	ChemAxon
Polarizability	72.4 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for Silviatine A (NP0332402)

MOL for NP0332402 (Silviatine A)

3D MOL for NP0332402 (Silviatine A)

3D SDF for NP0332402 (Silviatine A)

3D-SDF for NP0332402 (Silviatine A)

PDB for NP0332402 (Silviatine A)

3D PDB for NP0332402 (Silviatine A)

SMILES for NP0332402 (Silviatine A)

INCHI for NP0332402 (Silviatine A)

Structure for NP0332402 (Silviatine A)

3D Structure for NP0332402 (Silviatine A)