NP-MRD: Showing NP-Card for Swinholide E (NP0077228)

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Record Information

Version

2.0

Created at

2022-04-28 22:22:08 UTC

Updated at

2022-04-28 22:22:08 UTC

NP-MRD ID

NP0077228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Swinholide E

Description

Swinholide E is found in Theonella swinhoei.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200222D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292200222D          

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M  END
> <DATABASE_ID>
NP0077228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H](C)O[C@@H](CC[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2OC(=O)C=CC(C)=CC[C@@H](O)C[C@H]3O[C@H](CC=C3)C[C@@H](OC)[C@H](C)[C@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)C=CC(C)=C[C@H](O)[C@@H](O)C[C@H]3O[C@H](CC=C3)C[C@@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@@H]2C)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H]2C[C@@H](C[C@@H](C)O2)OC)C1

> <INCHI_IDENTIFIER>
InChI=1S/C78H132O21/c1-44-23-28-56(79)36-57-19-17-21-59(96-57)40-71(92-15)50(7)65(80)42-68(83)53(10)78(55(12)76(89)47(4)27-30-62-38-64(91-14)35-49(6)95-62)99-74(87)32-25-45(2)33-69(84)70(85)39-58-20-18-22-60(97-58)41-72(93-16)51(8)66(81)43-67(82)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)26-29-61-37-63(90-13)34-48(5)94-61/h17-20,23-25,31-33,46-72,75-85,88-89H,21-22,26-30,34-43H2,1-16H3/b31-24-,32-25-,44-23-,45-33-/t46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59-,60-,61+,62+,63+,64-,65-,66-,67+,68-,69+,70+,71-,72-,75-,76+,77-,78+/m1/s1

> <INCHI_KEY>
OUHHMOKGNAPPAY-JRWDZCKPSA-N

> <FORMULA>
C78H132O21

> <MOLECULAR_WEIGHT>
1405.893

> <EXACT_MASS>
1404.92611127

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
231

> <JCHEM_AVERAGE_POLARIZABILITY>
158.25830307008266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,5E,7Z,11S,12S,13R,15R,16R,17R,19R,23R,25R,27E,29Z,33R,34S,35S,37R,38R,39R,41R)-3,4,13,15,25,35,37-heptahydroxy-11-[(2S,3S,4R)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3R,4R)-3-hydroxy-6-[(2S,4S,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.959261583000005

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.017179346480162

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.450675347045141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.889100131691844

> <JCHEM_POLAR_SURFACE_AREA>
308.51

> <JCHEM_REFRACTIVITY>
387.1226999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,5E,7Z,11S,12S,13R,15R,16R,17R,19R,23R,25R,27E,29Z,33R,34S,35S,37R,38R,39R,41R)-3,4,13,15,25,35,37-heptahydroxy-11-[(2S,3S,4R)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3R,4R)-3-hydroxy-6-[(2S,4S,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      26.176   0.824   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.448   2.339   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      27.665   0.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.076  -0.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.372  -1.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.522  -2.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.497  -3.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.274  -4.563   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.834  -5.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.162  -7.502   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.904  -8.852   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      34.107 -10.169   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.708 -12.062   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.089 -13.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.257 -14.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.233 -15.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.041 -16.894   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.712 -17.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.277 -18.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.773 -18.559   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.235 -18.648   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.703 -18.495   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.430 -20.011   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.213 -18.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.803 -17.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.507 -16.654   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.357 -15.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.381 -14.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.604 -13.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.045 -11.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.716 -10.169   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.514  -8.852   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.772  -7.502   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.171  -5.610   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.789  -4.199   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.621  -2.903   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.645  -1.753   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.837  -0.778   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.167  -0.001   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.601   0.559   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.106   0.887   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.643   0.976   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.897   2.413   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.471   2.995   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.113   3.357   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      25.539   2.776   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      23.904   4.883   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.478   5.465   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.121   5.827   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.912   7.353   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.128   8.297   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.919   9.822   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.136  10.767   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.562  10.185   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.771   8.659   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      27.554   7.715   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      30.197   8.078   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      26.926  12.292   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      28.143  13.236   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.156   2.033   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      19.496   1.386   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.579  -0.642   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.394  -1.972   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      14.432  -3.472   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.123  -4.283   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.232  -7.470   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.434  -8.788   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.177 -10.137   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      14.218 -13.779   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      15.117 -15.317   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      17.576 -17.880   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      25.982 -20.084   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      27.408 -20.666   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      24.765 -21.028   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      23.339 -20.447   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      24.974 -22.554   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      26.400 -23.136   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      23.758 -23.498   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.967 -25.024   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.750 -25.968   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      22.959 -27.494   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      21.743 -28.438   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      20.317 -27.856   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      20.108 -26.330   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      21.324 -25.386   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      18.682 -25.749   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      21.952 -29.963   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      20.735 -30.908   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      27.723 -19.705   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      29.382 -19.057   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      32.299 -17.029   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      33.484 -15.699   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      34.446 -14.199   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      35.755 -13.388   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      32.567 -10.137   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      31.825  -8.788   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      32.623  -7.470   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      34.661  -3.892   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      31.303   0.209   0.000  0.00  0.00           C+0
CONECT    1    2    3   42                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   99                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   98                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   97                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   95                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   93                                                  
CONECT   15   14   16   92                                                  
CONECT   16   15   17   91                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   90                                                  
CONECT   19   18   20   89                                                  
CONECT   20   19   21   72                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   71                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   70                                                  
CONECT   29   28   30   69                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   68                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   66                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   64                                                  
CONECT   36   35   37   63                                                  
CONECT   37   36   38   62                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   61                                                  
CONECT   40   39   41   60                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41    1                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55                                                            
CONECT   58   53   59                                                       
CONECT   59   58                                                            
CONECT   60   40                                                            
CONECT   61   39                                                            
CONECT   62   37                                                            
CONECT   63   36                                                            
CONECT   64   35   65                                                       
CONECT   65   64                                                            
CONECT   66   33   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   31                                                       
CONECT   69   29                                                            
CONECT   70   28                                                            
CONECT   71   26                                                            
CONECT   72   20   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84   80                                                       
CONECT   86   84                                                            
CONECT   87   82   88                                                       
CONECT   88   87                                                            
CONECT   89   19                                                            
CONECT   90   18                                                            
CONECT   91   16                                                            
CONECT   92   15                                                            
CONECT   93   14   94                                                       
CONECT   94   93                                                            
CONECT   95   12   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   10                                                       
CONECT   98    8                                                            
CONECT   99    5                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₈H₁₃₂O₂₁

Average Mass

1405.8930 Da

Monoisotopic Mass

1404.92611 Da

IUPAC Name

(1R,3S,4S,5E,7Z,11S,12S,13R,15R,16R,17R,19R,23R,25R,27E,29Z,33R,34S,35S,37R,38R,39R,41R)-3,4,13,15,25,35,37-heptahydroxy-11-[(2S,3S,4R)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2S,3R,4R)-3-hydroxy-6-[(2S,4S,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H](C)O[C@@H](CC[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2OC(=O)C=CC(C)=CC[C@@H](O)C[C@H]3O[C@H](CC=C3)C[C@@H](OC)[C@H](C)[C@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)C=CC(C)=C[C@H](O)[C@@H](O)C[C@H]3O[C@H](CC=C3)C[C@@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@@H]2C)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H]2C[C@@H](C[C@@H](C)O2)OC)C1

InChI Identifier

InChI=1S/C78H132O21/c1-44-23-28-56(79)36-57-19-17-21-59(96-57)40-71(92-15)50(7)65(80)42-68(83)53(10)78(55(12)76(89)47(4)27-30-62-38-64(91-14)35-49(6)95-62)99-74(87)32-25-45(2)33-69(84)70(85)39-58-20-18-22-60(97-58)41-72(93-16)51(8)66(81)43-67(82)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)26-29-61-37-63(90-13)34-48(5)94-61/h17-20,23-25,31-33,46-72,75-85,88-89H,21-22,26-30,34-43H2,1-16H3/b31-24-,32-25-,44-23-,45-33-/t46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59-,60-,61+,62+,63+,64-,65-,66-,67+,68-,69+,70+,71-,72-,75-,76+,77-,78+/m1/s1

InChI Key

OUHHMOKGNAPPAY-JRWDZCKPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Theonella swinhoei	-	KNApSAcK

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	4.33	ALOGPS
logP	5.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	308.51 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	387.12 m³·mol⁻¹	ChemAxon
Polarizability	158.26 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 Swinholide E (NP0077228)

MOL for NP0077228 (Swinholide E)

3D MOL for NP0077228 (Swinholide E)

3D SDF for NP0077228 (Swinholide E)

3D-SDF for NP0077228 (Swinholide E)

PDB for NP0077228 (Swinholide E)

3D PDB for NP0077228 (Swinholide E)

SMILES for NP0077228 (Swinholide E)

INCHI for NP0077228 (Swinholide E)

Structure for NP0077228 (Swinholide E)

3D Structure for NP0077228 (Swinholide E)