NP-MRD: Showing NP-Card for swertipunicoside (NP0278380)

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Record Information

Version

2.0

Created at

2022-09-09 03:23:02 UTC

Updated at

2022-09-09 03:23:02 UTC

NP-MRD ID

NP0278380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

swertipunicoside

Description

Swertipunicoside belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Swertipunicoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. swertipunicoside is found in Swertia calycina and Swertia punicea. Based on a literature review very few articles have been published on swertipunicoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205232D          

 50 56  0  0  1  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
M  END

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092205232D          

 50 56  0  0  1  0            999 V2000
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   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 43  2  0  0  0  0
 31 43  1  0  0  0  0
 13 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(O)C(=CC(O)=C3OC2=C1)C1=C2OC3=CC(O)=C(O)C=C3C(=O)C2=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1

> <INCHI_KEY>
GNMLPEJAIRBAAO-FLJAPRSHSA-N

> <FORMULA>
C33H26O17

> <MOLECULAR_WEIGHT>
694.554

> <EXACT_MASS>
694.116999377

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
67.23859865210223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1',3',4,6',7',8-heptahydroxy-6-methoxy-2'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H-[2,4'-bixanthene]-9,9'-dione

> <JCHEM_LOGP>
2.503310564333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.360296931555926

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.675524940633419

> <JCHEM_PKA_STRONGEST_BASIC>
-3.699779512904291

> <JCHEM_POLAR_SURFACE_AREA>
293.59

> <JCHEM_REFRACTIVITY>
166.1586

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,1',3',4,6',7',8-heptahydroxy-6-methoxy-2'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,4'-bixanthene]-9,9'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673   8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.340   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   47                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   44                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   34   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   14   31                                                  
CONECT   44   13   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   10   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48    7   50                                                  
CONECT   50   49    3                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside	ChEBI
1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-b-D-glucopyranoside	Generator
1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-β-D-glucopyranoside	Generator

Chemical Formula

C₃₃H₂₆O₁₇

Average Mass

694.5540 Da

Monoisotopic Mass

694.11700 Da

IUPAC Name

1,1',3',4,6',7',8-heptahydroxy-6-methoxy-2'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H-[2,4'-bixanthene]-9,9'-dione

Traditional Name

1,1',3',4,6',7',8-heptahydroxy-6-methoxy-2'-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,4'-bixanthene]-9,9'-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(O)C(=CC(O)=C3OC2=C1)C1=C2OC3=CC(O)=C(O)C=C3C(=O)C2=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

InChI Identifier

InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1

InChI Key

GNMLPEJAIRBAAO-FLJAPRSHSA-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
Swertia calycina	LOTUS Database	35616633
Swertia punicea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Phenolic glycoside
Biphenol
Hexose monosaccharide
Glycosyl compound
Chromone
C-glycosyl compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Benzenoid
Pyran
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:66538 )
polyphenol (CHEBI:66538 )
C-glycosyl compound (CHEBI:66538 )
xanthones (CHEBI:66538 )
biaryl (CHEBI:66538 )

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	2.5	ChemAxon
pKa (Strongest Acidic)	6.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	166.16 m³·mol⁻¹	ChemAxon
Polarizability	67.24 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	No	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

4479269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321573

PDB ID

Not Available

ChEBI ID

66538

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for swertipunicoside (NP0278380)

MOL for NP0278380 (swertipunicoside)

3D MOL for NP0278380 (swertipunicoside)

3D SDF for NP0278380 (swertipunicoside)

3D-SDF for NP0278380 (swertipunicoside)

PDB for NP0278380 (swertipunicoside)

3D PDB for NP0278380 (swertipunicoside)

SMILES for NP0278380 (swertipunicoside)

INCHI for NP0278380 (swertipunicoside)

Structure for NP0278380 (swertipunicoside)

3D Structure for NP0278380 (swertipunicoside)