NP-MRD: Showing NP-Card for Phaseoloside E (NP0337747)

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Record Information

Version

2.0

Created at

2024-09-11 12:12:33 UTC

Updated at

2024-09-11 12:12:33 UTC

NP-MRD ID

NP0337747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaseoloside E

Description

It was first documented in 2024 (PMID: 39300590). Based on a literature review a significant number of articles have been published on Phaseoloside E (PMID: 39300589) (PMID: 39300555) (PMID: 39300536) (PMID: 39300517).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314442D          

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M  END


  Mrv2104 05262314442D          

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M  END
> <DATABASE_ID>
NP0337747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102)

> <INCHI_KEY>
PZPHULADDDWLGC-UHFFFAOYNA-N

> <FORMULA>
C77H124O41

> <MOLECULAR_WEIGHT>
1705.798

> <EXACT_MASS>
1704.761803413

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
242

> <JCHEM_AVERAGE_POLARIZABILITY>
171.91226328559776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-6.3650598729999945

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.592710712814949

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3483467629006864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9472037545191463

> <JCHEM_POLAR_SURFACE_AREA>
650.2700000000004

> <JCHEM_REFRACTIVITY>
386.73279999999954

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.118 -10.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.132   8.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.112   8.817   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.455   3.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.453   3.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.109  -1.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.454   1.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.127   3.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.121   5.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.787   4.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.787  -0.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.786   2.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.120   3.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.121   0.707   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.455   6.867   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -25.455   5.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -24.122   3.017   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.788   2.247   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.788   6.867   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.889 -10.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.554  -4.683   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.219 -10.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.115  -1.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.450   3.017   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.783  -9.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.130  -1.243   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.784 -11.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.454   4.557   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.788   5.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.116   2.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.889  -9.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.554  -6.223   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.219  -9.303   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.449  -2.373   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.449  -8.533   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.453   0.707   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.787   3.017   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.786   0.707   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.784 -13.153   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.116   0.707   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.222  -8.533   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.116  -9.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.450 -13.923   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.222  -6.993   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.218  -8.533   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.888  -8.533   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.553  -6.993   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.783  -4.683   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.117 -13.153   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.889  -6.223   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.554  -9.303   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.219  -6.223   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.116  -3.913   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.451   2.247   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.785  -0.063   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.888  -6.993   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.553  -8.533   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.449  -3.913   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.451   0.707   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.785   3.017   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.450  -0.063   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.218  -6.993   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.785   4.557   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.117 -11.613   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.555  -6.993   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.220  -8.533   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.117  -2.373   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.886  -6.993   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.119   0.707   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.784   0.707   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.115  -6.223   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -24.122   7.637   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -24.122   4.557   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -17.453   2.247   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -16.120  -0.063   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -21.454   3.017   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -20.121   2.247   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      17.222 -11.613   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.220  -3.913   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       6.553 -11.613   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       1.218  -2.373   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -15.656  -2.690   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -2.783   3.017   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -8.118 -13.923   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -2.783  -0.063   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      18.556  -9.303   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -0.115 -10.843   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -5.450 -15.463   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      18.556  -6.223   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       2.552  -9.303   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      13.221  -9.303   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       7.887  -6.223   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -2.783  -6.223   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -2.783 -13.923   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      15.889  -4.683   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      10.554 -10.843   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       5.219  -4.683   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -5.450  -4.683   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -8.118   3.017   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -10.785  -1.603   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -12.119   5.327   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -9.451   5.327   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -6.784   2.247   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -2.783 -10.843   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -5.450 -10.843   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      14.555  -8.533   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       9.220  -6.993   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       3.886  -8.533   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -2.783  -1.603   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -1.449  -6.993   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -13.452  -0.063   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      13.221  -6.223   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       7.887  -9.303   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -0.116  -4.683   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -8.118  -0.063   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0     -12.119   2.247   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      -5.450  -1.603   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       2.552  -6.223   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   72                                                            
CONECT    3   72                                                            
CONECT    4   73                                                            
CONECT    5   74                                                            
CONECT    6   75                                                            
CONECT    7   76                                                            
CONECT    8   77                                                            
CONECT    9   10   28                                                       
CONECT   10    9   37                                                       
CONECT   11   14   36                                                       
CONECT   12   13   38                                                       
CONECT   13   12   74                                                       
CONECT   14   11   77                                                       
CONECT   15   16   72                                                       
CONECT   16   15   73                                                       
CONECT   17   18   73                                                       
CONECT   18   17   76                                                       
CONECT   19   29   72                                                       
CONECT   20   31   78                                                       
CONECT   21   32   79                                                       
CONECT   22   33   80                                                       
CONECT   23   34   81                                                       
CONECT   24   30  103                                                       
CONECT   25   35  104                                                       
CONECT   26   75   82                                                       
CONECT   27    1   39  105                                                  
CONECT   28    9   29   76                                                  
CONECT   29   19   28   73                                                  
CONECT   30   24   40   83                                                  
CONECT   31   20   41  106                                                  
CONECT   32   21   56  107                                                  
CONECT   33   22   57  108                                                  
CONECT   34   23   58  109                                                  
CONECT   35   25   42  110                                                  
CONECT   36   11   74   75                                                  
CONECT   37   10   74   77                                                  
CONECT   38   12   75  111                                                  
CONECT   39   27   43   84                                                  
CONECT   40   30   61   85                                                  
CONECT   41   31   44   86                                                  
CONECT   42   35   45   87                                                  
CONECT   43   39   49   88                                                  
CONECT   44   41   50   89                                                  
CONECT   45   42   62   90                                                  
CONECT   46   51   56   91                                                  
CONECT   47   52   57   92                                                  
CONECT   48   53   58   93                                                  
CONECT   49   43   64   94                                                  
CONECT   50   44   65   95                                                  
CONECT   51   46   66   96                                                  
CONECT   52   47   68   97                                                  
CONECT   53   48   67   98                                                  
CONECT   54   59   60   99                                                  
CONECT   55   59   69  100                                                  
CONECT   56   32   46  112                                                  
CONECT   57   33   47  113                                                  
CONECT   58   34   48  114                                                  
CONECT   59   54   55  115                                                  
CONECT   60   54   63  116                                                  
CONECT   61   40   70  117                                                  
CONECT   62   45   71  118                                                  
CONECT   63   60  101  102                                                  
CONECT   64   49  104  105                                                  
CONECT   65   50  106  112                                                  
CONECT   66   51  107  113                                                  
CONECT   67   53  109  117                                                  
CONECT   68   52  108  118                                                  
CONECT   69   55  111  116                                                  
CONECT   70   61  103  115                                                  
CONECT   71   62  110  114                                                  
CONECT   72    2    3   15   19                                             
CONECT   73    4   16   17   29                                             
CONECT   74    5   13   36   37                                             
CONECT   75    6   26   36   38                                             
CONECT   76    7   18   28   77                                             
CONECT   77    8   14   37   76                                             
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   26                                                            
CONECT   83   30                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   50                                                            
CONECT   96   51                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   63                                                            
CONECT  102   63                                                            
CONECT  103   24   70                                                       
CONECT  104   25   64                                                       
CONECT  105   27   64                                                       
CONECT  106   31   65                                                       
CONECT  107   32   66                                                       
CONECT  108   33   68                                                       
CONECT  109   34   67                                                       
CONECT  110   35   71                                                       
CONECT  111   38   69                                                       
CONECT  112   56   65                                                       
CONECT  113   57   66                                                       
CONECT  114   58   71                                                       
CONECT  115   59   70                                                       
CONECT  116   60   69                                                       
CONECT  117   61   67                                                       
CONECT  118   62   68                                                       
MASTER        0    0    0    0    0    0    0    0  118    0  260    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₇H₁₂₄O₄₁

Average Mass

1705.7980 Da

Monoisotopic Mass

1704.76180 Da

IUPAC Name

4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102)

InChI Key

PZPHULADDDWLGC-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	-6.4	ChemAxon
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	650.27 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	386.73 m³·mol⁻¹	ChemAxon
Polarizability	171.91 Å³	ChemAxon
Number of Rings	13	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

Cuccato M, Divari S, Giannuzzi D, Grange C, Moretti R, Rinaldi A, Leroux C, Sacchi P, Cannizzo FT: Extracellular vesicle miRNome during subclinical mastitis in dairy cows. Vet Res. 2024 Sep 19;55(1):112. doi: 10.1186/s13567-024-01367-x. [PubMed:39300590 ]
Love S, Kannis-Dymand L, Armstrong K: Development and validation of a Disorganised Thoughts Scale: a new measure to assess thinking difficulties in the general population. BMC Psychol. 2024 Sep 19;12(1):492. doi: 10.1186/s40359-024-01988-z. [PubMed:39300589 ]
Juckett LA, Banhos M, Howard ML, Walters T, Horn LM, Kinney AR, Wengerd LR: Bundling implementation strategies supports outcome measure adoption in stroke rehabilitation: preliminary findings. Implement Sci Commun. 2024 Sep 19;5(1):102. doi: 10.1186/s43058-024-00643-3. [PubMed:39300555 ]
Offer S, Di Bucchianico S, Czech H, Pardo M, Pantzke J, Bisig C, Schneider E, Bauer S, Zimmermann EJ, Oeder S, Hartner E, Groger T, Alsaleh R, Kersch C, Ziehm T, Hohaus T, Ruger CP, Schmitz-Spanke S, Schnelle-Kreis J, Sklorz M, Kiendler-Scharr A, Rudich Y, Zimmermann R: The chemical composition of secondary organic aerosols regulates transcriptomic and metabolomic signaling in an epithelial-endothelial in vitro coculture. Part Fibre Toxicol. 2024 Sep 19;21(1):38. doi: 10.1186/s12989-024-00600-x. [PubMed:39300536 ]
Habibagahi K, Ferrari M: Advocacy through storytelling: challenging eating disorders and eating disorders stigma. J Eat Disord. 2024 Sep 19;12(1):145. doi: 10.1186/s40337-024-01099-5. [PubMed:39300517 ]

Showing NP-Card for Phaseoloside E (NP0337747)

MOL for NP0337747 (Phaseoloside E)

3D MOL for NP0337747 (Phaseoloside E)

3D SDF for NP0337747 (Phaseoloside E)

3D-SDF for NP0337747 (Phaseoloside E)

PDB for NP0337747 (Phaseoloside E)

3D PDB for NP0337747 (Phaseoloside E)

SMILES for NP0337747 (Phaseoloside E)

INCHI for NP0337747 (Phaseoloside E)

Structure for NP0337747 (Phaseoloside E)

3D Structure for NP0337747 (Phaseoloside E)