NP-MRD: Showing NP-Card for pannoside G (NP0341952)

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Record Information

Version

2.0

Created at

2024-11-12 12:45:27 UTC

Updated at

2025-06-11 04:36:12 UTC

NP-MRD ID

NP0341952

Natural Product DOI

https://doi.org/10.57994/3442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pannoside G

Description

Based on a literature review very few articles have been published on pannoside G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02092312562D          

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M  END


  Mrv2104 02092312562D          

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   13.2513   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0341952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CCC1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@H]1O[C@@H](C)[C@H](OC(=O)C[C@H](C)OC(=O)C[C@H](C)O)[C@@H](O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H96O29/c1-25(64)20-36(68)83-26(2)21-37(69)87-46-28(4)85-55(49(43(46)75)90-53-42(74)40(72)45(27(3)84-53)88-52-44(76)47(86-29(5)65)33(67)24-82-52)92-57(81)63-18-16-58(6,7)22-31(63)30-12-13-34-59(8)23-32(66)50(91-54-41(73)38(70)39(71)48(89-54)51(77)78)62(11,56(79)80)35(59)14-15-61(34,10)60(30,9)17-19-63/h12,25-28,31-35,38-50,52-55,64,66-67,70-76H,13-24H2,1-11H3,(H,77,78)(H,79,80)/t25-,26-,27+,28-,31-,32-,33+,34+,35+,38-,39-,40+,41+,42-,43+,44+,45+,46-,47-,48-,49+,50-,52-,53+,54-,55+,59+,60+,61+,62-,63?/m0/s1

> <INCHI_KEY>
AENKIHLSCAVACQ-FTPBWWLESA-N

> <FORMULA>
C63H96O29

> <MOLECULAR_WEIGHT>
1317.432

> <EXACT_MASS>
1316.603727071

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
136.8785425101376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,12aS,14aR,14bR)-8a-({[(2R,3R,4R,5R,6S)-3-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.1715324693333318

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224303355526769

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2539989465855417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6985781855502124

> <JCHEM_POLAR_SURFACE_AREA>
446.71000000000004

> <JCHEM_REFRACTIVITY>
306.28710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,12aS,14aR,14bR)-8a-({[(2R,3R,4R,5R,6S)-3-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-FEB-23         0                                  
HETATM    1  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.026   0.151   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.796   1.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.026   2.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.796   4.152   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.486   2.818   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.716   4.152   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.486   5.486   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.026   5.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.796   6.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.026   8.153   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336   6.819   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.106   8.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.646   8.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.416   9.487   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.646  10.820   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.956   9.487   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336   9.487   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.716   6.819   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.716   1.485   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.176   1.485   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.486   0.151   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.716  -1.183   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.176  -1.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.406  -2.516   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.176  -3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.866  -2.516   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.096  -3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.406   0.151   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.866   0.151   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.096   1.485   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.096  -1.183   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.444  -1.183   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.214  -2.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.754  -2.516   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.524  -1.183   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.524  -3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.064  -3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.834  -2.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.374  -2.516   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.064  -1.183   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.754  -5.184   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.524  -6.517   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.214  -5.184   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.444  -3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.887  -0.985   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      18.576  -3.850   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      21.060  -0.473   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.973  -2.980   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      21.656  -6.517   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      22.426  -7.851   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      21.656  -9.185   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      20.116  -9.185   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      22.426 -10.518   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      23.966  -7.851   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      24.736  -9.185   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      24.736  -6.517   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      26.276  -6.517   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      23.966  -5.184   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      24.736  -3.850   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      20.116  -6.517   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      13.956  -3.850   0.000  0.00  0.00           H+0
HETATM   90  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   94  H   UNK     0      11.646  -5.184   0.000  0.00  0.00           H+0
HETATM   95  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   95                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   54   93                                             
CONECT    7    6    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20                                                            
CONECT   26   15                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    9   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   52                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   41                                                       
CONECT   53    7                                                            
CONECT   54    6   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   92                                             
CONECT   57   56                                                            
CONECT   58   56   59   60   88                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64   86                                             
CONECT   63   62                                                            
CONECT   64   62   65   68   69                                             
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   64                                                            
CONECT   69   64   70   83                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   81                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   77                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   73   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   71   82                                                  
CONECT   82   81                                                            
CONECT   83   69   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   62   87   88                                             
CONECT   87   86                                                            
CONECT   88   86   58   89   90                                             
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   56   93                                                  
CONECT   93   92    6   94   95                                             
CONECT   94   93                                                            
CONECT   95   93    2                                                       
MASTER        0    0    0    0    0    0    0    0   95    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₉₆O₂₉

Average Mass

1317.4320 Da

Monoisotopic Mass

1316.60373 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,12aS,14aR,14bR)-8a-({[(2R,3R,4R,5R,6S)-3-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,12aS,14aR,14bR)-8a-({[(2R,3R,4R,5R,6S)-3-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CCC1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@H]1O[C@@H](C)[C@H](OC(=O)C[C@H](C)OC(=O)C[C@H](C)O)[C@@H](O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C63H96O29/c1-25(64)20-36(68)83-26(2)21-37(69)87-46-28(4)85-55(49(43(46)75)90-53-42(74)40(72)45(27(3)84-53)88-52-44(76)47(86-29(5)65)33(67)24-82-52)92-57(81)63-18-16-58(6,7)22-31(63)30-12-13-34-59(8)23-32(66)50(91-54-41(73)38(70)39(71)48(89-54)51(77)78)62(11,56(79)80)35(59)14-15-61(34,10)60(30,9)17-19-63/h12,25-28,31-35,38-50,52-55,64,66-67,70-76H,13-24H2,1-11H3,(H,77,78)(H,79,80)/t25-,26-,27+,28-,31-,32-,33+,34+,35+,38-,39-,40+,41+,42-,43+,44+,45+,46-,47-,48-,49+,50-,52-,53+,54-,55+,59+,60+,61+,62-,63?/m0/s1

InChI Key

AENKIHLSCAVACQ-FTPBWWLESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2024-11-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2024-11-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2024-11-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2024-11-12	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2024-11-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2024-11-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aster tripolium		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.17	ChemAxon
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	446.71 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	306.29 m³·mol⁻¹	ChemAxon
Polarizability	136.88 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for pannoside G (NP0341952)

MOL for NP0341952 (pannoside G)

3D MOL for NP0341952 (pannoside G)

3D SDF for NP0341952 (pannoside G)

3D-SDF for NP0341952 (pannoside G)

PDB for NP0341952 (pannoside G)

3D PDB for NP0341952 (pannoside G)

SMILES for NP0341952 (pannoside G)

INCHI for NP0341952 (pannoside G)

Structure for NP0341952 (pannoside G)

3D Structure for NP0341952 (pannoside G)