NP-MRD: Showing NP-Card for (-)-Dalmaisiose I (NP0080229)

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Record Information

Version

2.0

Created at

2022-04-29 01:16:59 UTC

Updated at

2022-04-29 01:16:59 UTC

NP-MRD ID

NP0080229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Dalmaisiose I

Description

(2S,3S,4S,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)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-hydroxyphenyl)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 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 I is found in Polygala dalmaisiana. Based on a literature review very few articles have been published on (2S,3S,4S,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)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-hydroxyphenyl)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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203172D          

101109  0  0  1  0            999 V2000
   -7.9821   -3.8241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END

     RDKit          3D

179187  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292203172D          

101109  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0080229

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C67H78O34/c1-31-48(76)52(80)55(83)63(91-31)92-39-21-13-35(25-40(39)87-3)16-24-47(75)96-58-44(29-88-32(2)70)95-66(101-67(30-90-46(74)23-15-34-11-19-38(72)20-12-34)61(51(79)42(27-69)100-67)99-62(86)36-7-5-4-6-8-36)60(98-64-56(84)53(81)49(77)41(26-68)93-64)59(58)97-65-57(85)54(82)50(78)43(94-65)28-89-45(73)22-14-33-9-17-37(71)18-10-33/h4-25,31,41-44,48-61,63-66,68-69,71-72,76-85H,26-30H2,1-3H3/b22-14+,23-15+,24-16+/t31-,41+,42+,43+,44+,48-,49+,50+,51-,52+,53-,54-,55+,56+,57+,58+,59-,60+,61-,63-,64-,65-,66+,67-/m0/s1

> <INCHI_KEY>
PYDWNGJBCOCYOG-XAWSPKGRSA-N

> <FORMULA>
C67H78O34

> <MOLECULAR_WEIGHT>
1427.327

> <EXACT_MASS>
1426.437449592

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
139.02500853991398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)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-hydroxyphenyl)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>
1.73

> <JCHEM_LOGP>
1.6780658006666664

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.69705732586675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.096733303460839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622843819152

> <JCHEM_POLAR_SURFACE_AREA>
507.02000000000015

> <JCHEM_REFRACTIVITY>
334.2839

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)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-hydroxyphenyl)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  C   UNK     0     -14.900  -7.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.424  -5.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.918  -5.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.887  -6.498   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -12.363  -7.963   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -13.870  -8.283   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.345  -9.747   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -15.852 -10.068   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -16.882  -8.923   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -16.406  -7.458   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -18.389  -9.243   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.419  -8.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.925  -8.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.401  -9.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.908 -10.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -23.938  -9.059   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.462  -7.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.956  -7.275   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -25.444  -9.380   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.381  -6.178   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.350  -7.322   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.844  -7.002   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.368  -5.537   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.399  -4.393   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.923  -2.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.953  -1.784   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.460  -2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.936  -3.569   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.905  -4.713   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.442  -3.889   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -13.472  -2.744   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.490  -0.960   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.477  -0.319   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.416  -2.608   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.814  -8.146   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.290  -9.611   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.796  -9.931   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.826  -8.787   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.160  -9.557   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.160 -11.097   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.826 -11.867   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.494 -11.867   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.494 -13.407   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.827 -14.177   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.827 -15.717   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.161 -16.487   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.495 -15.717   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.495 -14.177   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.161 -13.407   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -17.828 -16.487   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -19.162 -15.717   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -19.162 -14.177   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -20.496 -13.407   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.829 -14.177   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -21.829 -15.717   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -20.496 -16.487   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -20.496 -18.027   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -23.163 -16.487   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -23.163 -13.407   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -21.401 -12.161   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -15.161 -18.027   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -13.827 -18.797   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.272 -11.396   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.241 -12.540   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -8.717 -14.005   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -7.687 -15.149   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -10.224 -14.325   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.307  -7.826   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -4.277  -8.971   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.031  -9.876   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.507 -11.341   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.047 -11.341   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -5.523  -9.876   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.952 -12.586   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -5.326 -13.993   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -2.602 -12.586   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.566  -9.400   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -0.422 -10.430   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -0.742 -11.937   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       1.043  -9.955   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.363  -8.448   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.828  -7.972   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       3.972  -9.003   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       3.652 -10.509   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       2.187 -10.985   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -3.246  -7.826   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -3.722  -6.362   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -2.692  -5.217   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -1.185  -5.537   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -3.168  -3.753   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.137  -2.608   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -2.613  -1.144   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -4.119  -0.823   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -4.595   0.641   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -3.565   1.786   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -2.059   1.466   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -1.583   0.001   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      -4.041   3.250   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -13.394  -3.889   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -15.455  -4.529   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -16.307  -6.512   0.000  0.00  0.00           O+0
CONECT    1    2    6  101                                                  
CONECT    2    1    3  100                                                  
CONECT    3    2    4   99                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
CONECT   35   22   36   68                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   63                                                  
CONECT   38   37   21   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   61                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   58                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   54                                                            
CONECT   60   53                                                            
CONECT   61   46   62                                                       
CONECT   62   61                                                            
CONECT   63   37   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   35   69                                                       
CONECT   69   68   70   73   86                                             
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   69                                                       
CONECT   74   72   75                                                       
CONECT   75   74                                                            
CONECT   76   71                                                            
CONECT   77   70   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   80                                                       
CONECT   86   69   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93   97                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96   98                                                  
CONECT   96   95   97                                                       
CONECT   97   96   92                                                       
CONECT   98   95                                                            
CONECT   99    3                                                            
CONECT  100    2                                                            
CONECT  101    1                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  218    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₇H₇₈O₃₄

Average Mass

1427.3270 Da

Monoisotopic Mass

1426.43745 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C67H78O34/c1-31-48(76)52(80)55(83)63(91-31)92-39-21-13-35(25-40(39)87-3)16-24-47(75)96-58-44(29-88-32(2)70)95-66(101-67(30-90-46(74)23-15-34-11-19-38(72)20-12-34)61(51(79)42(27-69)100-67)99-62(86)36-7-5-4-6-8-36)60(98-64-56(84)53(81)49(77)41(26-68)93-64)59(58)97-65-57(85)54(82)50(78)43(94-65)28-89-45(73)22-14-33-9-17-37(71)18-10-33/h4-25,31,41-44,48-61,63-66,68-69,71-72,76-85H,26-30H2,1-3H3/b22-14+,23-15+,24-16+/t31-,41+,42+,43+,44+,48-,49+,50+,51-,52+,53-,54-,55+,56+,57+,58+,59-,60+,61-,63-,64-,65-,66+,67-/m0/s1

InChI Key

PYDWNGJBCOCYOG-XAWSPKGRSA-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

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
Phenolic glycoside
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
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	1.73	ALOGPS
logP	1.68	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	507.02 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	334.28 m³·mol⁻¹	ChemAxon
Polarizability	139.03 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162944551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Dalmaisiose I (NP0080229)

MOL for NP0080229 ((-)-Dalmaisiose I)

3D MOL for NP0080229 ((-)-Dalmaisiose I)

3D SDF for NP0080229 ((-)-Dalmaisiose I)

3D-SDF for NP0080229 ((-)-Dalmaisiose I)

PDB for NP0080229 ((-)-Dalmaisiose I)

3D PDB for NP0080229 ((-)-Dalmaisiose I)

SMILES for NP0080229 ((-)-Dalmaisiose I)

INCHI for NP0080229 ((-)-Dalmaisiose I)

Structure for NP0080229 ((-)-Dalmaisiose I)

3D Structure for NP0080229 ((-)-Dalmaisiose I)