NP-MRD: Showing NP-Card for (-)-Pescaprein X (NP0076953)

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Record Information

Version

2.0

Created at

2022-04-28 22:08:00 UTC

Updated at

2022-04-28 22:08:01 UTC

NP-MRD ID

NP0076953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Pescaprein X

Description

Pescaprein XXIII 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. Pescaprein XXIII is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (-)-Pescaprein X is found in Ipomoea pes-caprae . Based on a literature review very few articles have been published on pescaprein XXIII.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200082D          

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M  END

     RDKit          3D

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 67180  1  0
 68181  1  0
 68182  1  0
 69183  1  0
 69184  1  0
 69185  1  0
 70186  1  6
 74187  1  0
 75188  1  0
 77189  1  0
 78190  1  0
 79191  1  0
 80192  1  0
 81193  1  0
 82194  1  1
 83195  1  0
 84196  1  1
 86197  1  1
 88198  1  1
 89199  1  0
 89200  1  0
 89201  1  0
 90202  1  6
 91203  1  0
 92204  1  1
 93205  1  0
 94206  1  6
 95207  1  0
M  END


  Mrv1652304292200082D          

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 90 95  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0076953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(92-67-55(79)60(57(42(7)84-67)91-65(81)39(4)12-3)89-49(73)38-37-45-31-26-24-27-32-45)44(9)86-70(64)93-58-43(8)85-68-56(80)61(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-69-62(94-68)53(77)51(75)41(6)83-69/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61-,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1

> <INCHI_KEY>
VCBSNBJPLWMYQG-JEENFSGDSA-N

> <FORMULA>
C70H112O25

> <MOLECULAR_WEIGHT>
1353.641

> <EXACT_MASS>
1352.749269106

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
207

> <JCHEM_AVERAGE_POLARIZABILITY>
148.54869362540018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl decanoate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
11.331455811333335

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202964824996064

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77151185192117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11

> <JCHEM_REFRACTIVITY>
338.1159

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl decanoate

> <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       1.261  -0.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.230   0.518   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.000   1.852   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       5.961 -15.267   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       2.299   3.057   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       3.516   4.000   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.308   5.526   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       4.526   6.469   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       4.318   7.995   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -1.276   0.198   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -1.752  -1.267   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -0.722  -2.411   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       0.785  -2.091   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       1.815  -3.235   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -1.198  -3.876   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -3.259  -1.587   0.000  0.00  0.00           C+0
CONECT    1    2   20   92                                                  
CONECT    2    1    3   89                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   84                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   83                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19    1                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   82                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   81                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   30   43                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   29   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45                                                            
CONECT   54   28   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   80                                                  
CONECT   57   56   58   69                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59                                                            
CONECT   62   58   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   57   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   74                                                       
CONECT   80   56                                                            
CONECT   81   27                                                            
CONECT   82   22                                                            
CONECT   83   18                                                            
CONECT   84    4   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87                                                            
CONECT   89    2   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92   94                                                  
CONECT   92   91    1   93                                                  
CONECT   93   92                                                            
CONECT   94   91                                                            
CONECT   95   90                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  202    0
END

View in JSmol

Synonyms

Value	Source
(11S)-Jalapinolic acid 11-O-alpha-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-N-decanoyl]-alpha-L-rhamnopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,3''-lactone)	ChEBI
(11S)-Jalapinolate 11-O-a-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-a-L-rhamnopyranosyl-(1->4)]-O-[2-O-N-decanoyl]-a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-O-b-D-fucopyranoside-(1,3''-lactone)	Generator
(11S)-Jalapinolate 11-O-alpha-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-N-decanoyl]-alpha-L-rhamnopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,3''-lactone)	Generator
(11S)-Jalapinolate 11-O-α-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-α-L-rhamnopyranosyl-(1->4)]-O-[2-O-N-decanoyl]-α-L-rhamnopyranosyl-(1->4)-α-L-rhamnopyranosyl-(1->2)-O-β-D-fucopyranoside-(1,3''-lactone)	Generator
(11S)-Jalapinolic acid 11-O-a-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-a-L-rhamnopyranosyl-(1->4)]-O-[2-O-N-decanoyl]-a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-O-b-D-fucopyranoside-(1,3''-lactone)	Generator
(11S)-Jalapinolic acid 11-O-α-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-α-L-rhamnopyranosyl-(1->4)]-O-[2-O-N-decanoyl]-α-L-rhamnopyranosyl-(1->4)-α-L-rhamnopyranosyl-(1->2)-O-β-D-fucopyranoside-(1,3''-lactone)	Generator

Chemical Formula

C₇₀H₁₁₂O₂₅

Average Mass

1353.6410 Da

Monoisotopic Mass

1352.74927 Da

IUPAC Name

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl decanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(92-67-55(79)60(57(42(7)84-67)91-65(81)39(4)12-3)89-49(73)38-37-45-31-26-24-27-32-45)44(9)86-70(64)93-58-43(8)85-68-56(80)61(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-69-62(94-68)53(77)51(75)41(6)83-69/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61-,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1

InChI Key

VCBSNBJPLWMYQG-JEENFSGDSA-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
Ipomoea pes-caprae	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
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Macrolide
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cinnamate ester (CHEBI:67853 )
macrocyclic lactone (CHEBI:67853 )
pentasaccharide derivative (CHEBI:67853 )
resin glycoside (CHEBI:67853 )

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	4.78	ALOGPS
logP	11.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	339.11 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	338.12 m³·mol⁻¹	ChemAxon
Polarizability	148.55 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

26346848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52952310

PDB ID

Not Available

ChEBI ID

67853

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Pescaprein X (NP0076953)

MOL for NP0076953 ((-)-Pescaprein X)

3D MOL for NP0076953 ((-)-Pescaprein X)

3D SDF for NP0076953 ((-)-Pescaprein X)

3D-SDF for NP0076953 ((-)-Pescaprein X)

PDB for NP0076953 ((-)-Pescaprein X)

3D PDB for NP0076953 ((-)-Pescaprein X)

SMILES for NP0076953 ((-)-Pescaprein X)

INCHI for NP0076953 ((-)-Pescaprein X)

Structure for NP0076953 ((-)-Pescaprein X)

3D Structure for NP0076953 ((-)-Pescaprein X)