NP-MRD: Showing NP-Card for (-)-Dalmaisiose M (NP0080233)

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Record Information

Version

1.0

Created at

2022-04-29 01:17:15 UTC

Updated at

2022-04-29 01:17:15 UTC

NP-MRD ID

NP0080233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Dalmaisiose M

Description

Dalmaisiose M belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Dalmaisiose M is found in Polygala dalmaisiana and Polygala myrtifolia. It was first documented in 2022 (PMID: 35490335). Based on a literature review a significant number of articles have been published on Dalmaisiose M (PMID: 35490310) (PMID: 35490278) (PMID: 35490230) (PMID: 35490214).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292203172D          

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M  END
> <DATABASE_ID>
NP0080233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@]4(COC(=O)\C=C\C5=CC=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)O[C@H](COC(C)=O)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C62H70O31/c1-30(65)82-28-43-54(88-46(71)22-15-33-12-19-37(68)39(24-33)81-3)55(89-60-53(78)51(76)48(73)42(86-60)27-83-44(69)21-14-32-11-18-36(67)38(23-32)80-2)56(90-59-52(77)50(75)47(72)40(25-63)85-59)61(87-43)93-62(29-84-45(70)20-13-31-9-16-35(66)17-10-31)57(49(74)41(26-64)92-62)91-58(79)34-7-5-4-6-8-34/h4-24,40-43,47-57,59-61,63-64,66-68,72-78H,25-29H2,1-3H3/b20-13+,21-14+,22-15+/t40-,41-,42-,43-,47-,48-,49-,50+,51+,52-,53-,54-,55+,56-,57+,59+,60+,61-,62+/m1/s1

> <INCHI_KEY>
KDRJMJVSPPNKCB-HNWYZLHXSA-N

> <FORMULA>
C62H70O31

> <MOLECULAR_WEIGHT>
1311.211

> <EXACT_MASS>
1310.390105474

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
127.7654594083414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.7415526616666677

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.721773174345902

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.172809439506489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622843819152

> <JCHEM_POLAR_SURFACE_AREA>
457.3300000000001

> <JCHEM_REFRACTIVITY>
310.1464

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate

> <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  O   UNK     0      -6.085  -8.276   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.609  -6.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.639  -5.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.146  -5.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.622  -7.452   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.591  -8.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.067 -10.061   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.037 -11.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.513 -12.670   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.019 -12.990   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.482 -13.815   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.128  -7.772   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.604  -9.237   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.573 -10.381   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.110  -9.557   0.000  0.00  0.00           C+0
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HETATM   17  C   UNK     0     -14.092 -11.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.568 -12.806   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.075 -13.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.105 -11.982   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.629 -10.518   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.123 -10.197   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -18.612 -12.302   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -16.551 -14.591   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -15.520 -15.736   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.176  -4.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.683  -5.163   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.158  -6.628   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.665  -6.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.695  -5.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.219  -4.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.713  -4.019   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.189  -2.554   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -14.250  -3.194   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -15.202  -6.124   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.141  -8.413   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.647  -8.733   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -15.678  -7.588   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -16.153  -6.124   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -17.184  -7.908   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.660  -9.373   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -19.166  -9.693   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.642 -11.158   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.148 -11.478   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -22.179 -10.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.703  -8.869   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.197  -8.549   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -23.685 -10.654   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -21.624 -12.943   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -23.131 -13.263   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.164  -4.203   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.194  -3.058   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.700  -3.378   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.731  -2.234   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.255  -0.769   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.749  -0.449   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.718  -1.593   0.000  0.00  0.00           C+0
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HETATM   59  O   UNK     0      -7.273   1.016   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.285   0.375   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -11.237  -2.554   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -12.268  -1.410   0.000  0.00  0.00           O+0
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HETATM   64  C   UNK     0      -3.072  -7.636   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.826  -8.541   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.302 -10.006   0.000  0.00  0.00           C+0
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HETATM   70  O   UNK     0      -4.121 -12.658   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.397 -11.252   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.362  -8.065   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       0.783  -9.096   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       0.463 -10.602   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       2.247  -8.620   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.568  -7.113   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.032  -6.638   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.177  -7.668   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.856  -9.174   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       3.392  -9.650   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.042  -6.491   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -2.518  -5.027   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -1.487  -3.882   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       0.019  -4.203   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -1.963  -2.418   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -0.933  -1.273   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -1.408   0.191   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -2.915   0.512   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -3.391   1.976   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -2.360   3.121   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -0.854   2.800   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -0.378   1.336   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      -2.836   4.585   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   63                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   45                                                            
CONECT   49   44   50                                                       
CONECT   50   49                                                            
CONECT   51    3   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   54   62                                                       
CONECT   62   61                                                            
CONECT   63    2   64                                                       
CONECT   64   63   65   68   81                                             
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   64                                                       
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   66                                                            
CONECT   72   65   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   75                                                       
CONECT   81   64   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91   93                                                  
CONECT   91   90   92                                                       
CONECT   92   91   87                                                       
CONECT   93   90                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₇₀O₃₁

Average Mass

1311.2110 Da

Monoisotopic Mass

1310.39011 Da

IUPAC Name

(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@]4(COC(=O)\C=C\C5=CC=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)O[C@H](COC(C)=O)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C62H70O31/c1-30(65)82-28-43-54(88-46(71)22-15-33-12-19-37(68)39(24-33)81-3)55(89-60-53(78)51(76)48(73)42(86-60)27-83-44(69)21-14-32-11-18-36(67)38(23-32)80-2)56(90-59-52(77)50(75)47(72)40(25-63)85-59)61(87-43)93-62(29-84-45(70)20-13-31-9-16-35(66)17-10-31)57(49(74)41(26-64)92-62)91-58(79)34-7-5-4-6-8-34/h4-24,40-43,47-57,59-61,63-64,66-68,72-78H,25-29H2,1-3H3/b20-13+,21-14+,22-15+/t40-,41-,42-,43-,47-,48-,49-,50+,51+,52-,53-,54-,55+,56-,57+,59+,60+,61-,62+/m1/s1

InChI Key

KDRJMJVSPPNKCB-HNWYZLHXSA-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
Polygala dalmaisiana	Plant	KNApSAcK
Polygala myrtifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Pentacarboxylic acid or derivatives
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Benzoyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.03	ALOGPS
logP	2.74	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	457.33 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	310.15 m³·mol⁻¹	ChemAxon
Polarizability	127.77 Å³	ChemAxon
Number of Rings	8	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

C00045285

Chemspider ID

9073808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10898548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alam MS, Lee DU: Hydrazide-Hydrazones as Small Molecule Tropomyosin Receptor Kinase A (TRKA) Inhibitors: Synthesis, Anticancer Activities, In Silico ADME and Molecular Docking Studies. Med Chem. 2022 Apr 27. pii: MC-EPUB-122947. doi: 10.2174/1573406418666220427105041. [PubMed:35490310 ]
Hwang JI, Norsworthy JK, Houston MM, Piveta LB, Priess GL, Zaccaro-Gruener ML, Barber LT, Butts TR: Large-scale evaluation of physical drift and volatility of 2,4-D choline in cotton: a four-year field study. Pest Manag Sci. 2022 Aug;78(8):3337-3344. doi: 10.1002/ps.6960. Epub 2022 May 27. [PubMed:35490278 ]
Gricks B, Eldredge T, Bessell J, Shenfine J: Outcomes of 325 one anastomosis gastric bypass operations: an Australian case series. ANZ J Surg. 2022 May 1. doi: 10.1111/ans.17702. [PubMed:35490335 ]
Duan R, Lv D, Fan R, Fu G, Mu H, Xi J, Lu X, Chun H, Hua J, He Z, Qin S, Huang Y, Xiao M, Yang J, Jing H, Wang X: Anaplasma phagocytophilum in Marmota himalayana. BMC Genomics. 2022 Apr 30;23(1):335. doi: 10.1186/s12864-022-08557-x. [PubMed:35490230 ]
Melchior M, Barry K, Cohen D, Plancoulaine S, Bernard JY, Milcent K, Gassama M, Gomajee R, Charles MA: TV, computer, tablet and smartphone use and autism spectrum disorder risk in early childhood: a nationally-representative study. BMC Public Health. 2022 Apr 30;22(1):865. doi: 10.1186/s12889-022-13296-5. [PubMed:35490214 ]

Showing NP-Card for (-)-Dalmaisiose M (NP0080233)

MOL for NP0080233 ((-)-Dalmaisiose M)

3D MOL for NP0080233 ((-)-Dalmaisiose M)

3D SDF for NP0080233 ((-)-Dalmaisiose M)

3D-SDF for NP0080233 ((-)-Dalmaisiose M)

PDB for NP0080233 ((-)-Dalmaisiose M)

3D PDB for NP0080233 ((-)-Dalmaisiose M)

SMILES for NP0080233 ((-)-Dalmaisiose M)

INCHI for NP0080233 ((-)-Dalmaisiose M)

Structure for NP0080233 ((-)-Dalmaisiose M)

3D Structure for NP0080233 ((-)-Dalmaisiose M)