NP-MRD: Showing NP-Card for Agamenoside A (NP0085342)

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Record Information

Version

2.0

Created at

2022-04-29 05:54:07 UTC

Updated at

2022-04-29 05:54:07 UTC

NP-MRD ID

NP0085342

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agamenoside A

Description

Agamenoside A is found in Agave americana . Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-3,19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207542D          

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M  END

     RDKit          3D

176186  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207542D          

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M  END
> <DATABASE_ID>
NP0085342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O)[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(O2)OC[C@H](C)C[C@@H]1O)O[C@]1([H])O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H92O28/c1-19-10-33(62)56(74-17-19)20(2)34-29(84-56)13-25-23-12-27(60)26-11-22(6-8-54(26,4)24(23)7-9-55(25,34)5)76-51-43(71)40(68)45(32(16-59)79-51)80-53-48(47(38(66)31(15-58)78-53)82-49-41(69)36(64)28(61)18-73-49)83-52-44(72)46(37(65)30(14-57)77-52)81-50-42(70)39(67)35(63)21(3)75-50/h19-53,57-72H,6-18H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51-,52+,53+,54-,55+,56+/m1/s1

> <INCHI_KEY>
BYBHDVRWAIHRJO-CBOQUOLLSA-N

> <FORMULA>
C56H92O28

> <MOLECULAR_WEIGHT>
1213.324

> <EXACT_MASS>
1212.577512322

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
126.78690142978628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.9990153223333316

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.087311304692198

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676551781926142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542356905616

> <JCHEM_POLAR_SURFACE_AREA>
434.44000000000017

> <JCHEM_REFRACTIVITY>
276.81980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <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     -11.276   0.760   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.122   2.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.659   1.957   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -14.350   0.581   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -14.505   3.244   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -16.043   3.154   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -13.814   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.277   4.709   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -11.431   3.423   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0     -10.584   2.136   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0      -9.893   3.512   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.047   2.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.738   0.849   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.929  -0.127   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.892  -0.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.583  -1.814   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.121  -1.903   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.355  -0.348   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.510   2.315   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.818   3.691   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.665   4.978   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -8.356   3.602   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -6.973   6.354   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.436   6.443   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.820   7.641   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.128   9.017   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.975  10.303   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -8.666   8.927   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -7.283  11.680   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.746  11.769   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.130  12.966   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.438  14.343   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.667  12.877   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.513  14.164   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.358  11.501   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.896  11.411   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.512  10.214   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.357   7.551   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.203   8.838   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.048   6.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.586   6.085   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.432   7.372   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.202   4.888   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.663   1.028   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      -5.972   2.404   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      -5.126   1.118   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.280  -0.169   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.971  -1.545   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.508  -1.635   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.125  -2.832   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.816  -4.208   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.742  -0.079   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.051   1.297   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.514   1.386   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.896  -1.366   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.587  -2.742   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      -1.050  -2.653   0.000  0.00  0.00           H+0
HETATM   58  O   UNK     0      -1.741  -4.029   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.204  -3.939   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.487  -2.563   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.025  -2.474   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.871  -3.761   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.562  -2.384   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.408  -3.671   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0       3.717  -5.047   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       5.100  -2.295   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.637  -2.205   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.483  -3.492   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.315  -2.196   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.006  -3.724   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0       7.923  -4.819   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0       9.255  -5.244   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      10.778  -5.476   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      11.469  -4.100   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.013  -2.659   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      13.532  -2.409   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      14.508  -3.600   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.028  -3.351   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      13.965  -5.041   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      12.445  -5.291   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      11.901  -6.732   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.374  -3.017   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      10.606  -1.495   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0       9.505  -6.763   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0       7.887  -5.951   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       6.792  -4.868   0.000  0.00  0.00           C+0
HETATM   87  H   UNK     0       5.946  -3.582   0.000  0.00  0.00           H+0
HETATM   88  C   UNK     0       5.255  -4.958   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0       6.101  -6.244   0.000  0.00  0.00           H+0
HETATM   90  C   UNK     0       4.563  -6.334   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       3.026  -6.423   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       2.335  -7.800   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       2.180  -5.137   0.000  0.00  0.00           C+0
HETATM   94  H   UNK     0       1.489  -6.513   0.000  0.00  0.00           H+0
HETATM   95  C   UNK     0       0.642  -5.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   44                                                       
CONECT   19   12   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   43                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   37                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   27                                                       
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   21                                                       
CONECT   44   19   18   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   56                                                  
CONECT   51   50                                                            
CONECT   52   47   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56                                                       
CONECT   56   55   50   57   58                                             
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   95                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64   93                                             
CONECT   63   62                                                            
CONECT   64   62   65   66   88                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70   86                                             
CONECT   69   68                                                            
CONECT   70   68   71   72   82                                             
CONECT   71   70                                                            
CONECT   72   70   73   84   85                                             
CONECT   73   72   74                                                       
CONECT   74   73   75   80   82                                             
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   74   81                                                  
CONECT   81   80                                                            
CONECT   82   74   70   83                                                  
CONECT   83   82                                                            
CONECT   84   72                                                            
CONECT   85   72   86                                                       
CONECT   86   85   68   87   88                                             
CONECT   87   86                                                            
CONECT   88   86   64   89   90                                             
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   62   94   95                                             
CONECT   94   93                                                            
CONECT   95   93   59                                                       
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₂O₂₈

Average Mass

1213.3240 Da

Monoisotopic Mass

1212.57751 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O)[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(O2)OC[C@H](C)C[C@@H]1O)O[C@]1([H])O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C56H92O28/c1-19-10-33(62)56(74-17-19)20(2)34-29(84-56)13-25-23-12-27(60)26-11-22(6-8-54(26,4)24(23)7-9-55(25,34)5)76-51-43(71)40(68)45(32(16-59)79-51)80-53-48(47(38(66)31(15-58)78-53)82-49-41(69)36(64)28(61)18-73-49)83-52-44(72)46(37(65)30(14-57)77-52)81-50-42(70)39(67)35(63)21(3)75-50/h19-53,57-72H,6-18H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51-,52+,53+,54-,55+,56+/m1/s1

InChI Key

BYBHDVRWAIHRJO-CBOQUOLLSA-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
Agave americana	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	434.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	276.82 m³·mol⁻¹	ChemAxon
Polarizability	126.79 Å³	ChemAxon
Number of Rings	11	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

C00055163

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

163183847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Agamenoside A (NP0085342)

MOL for NP0085342 (Agamenoside A)

3D MOL for NP0085342 (Agamenoside A)

3D SDF for NP0085342 (Agamenoside A)

3D-SDF for NP0085342 (Agamenoside A)

PDB for NP0085342 (Agamenoside A)

3D PDB for NP0085342 (Agamenoside A)

SMILES for NP0085342 (Agamenoside A)

INCHI for NP0085342 (Agamenoside A)

Structure for NP0085342 (Agamenoside A)

3D Structure for NP0085342 (Agamenoside A)