NP-MRD: Showing NP-Card for Phaseoloside D (NP0049399)

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Record Information

Version

2.0

Created at

2022-03-17 21:11:55 UTC

Updated at

2022-03-17 21:11:55 UTC

NP-MRD ID

NP0049399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaseoloside D

Description

Phaseoloside D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Phaseoloside D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Phaseoloside D has been detected, but not quantified in, several different foods, such as common beans, green beans, pulses, and yellow wax beans. Phaseoloside D is found in Phaseolus spp. This could make phaseoloside D a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061311062D          

 96106  0  0  0  0            999 V2000
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M  END


  Mrv0541 05061311062D          

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M  END
> <DATABASE_ID>
NP0049399

> <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(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84)

> <INCHI_KEY>
ZMDKFHXZYJWUIE-UHFFFAOYSA-N

> <FORMULA>
C65H104O31

> <MOLECULAR_WEIGHT>
1381.5027

> <EXACT_MASS>
1380.65615661

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
142.84818791837728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-2.823388581666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.724295791356376

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3483467634822572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685519230448108

> <JCHEM_POLAR_SURFACE_AREA>
491.97000000000025

> <JCHEM_REFRACTIVITY>
321.90619999999967

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.047 -13.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.301   8.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.281   8.496   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.624   3.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.622   3.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.279  -1.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.623   1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.273   3.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.290   5.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.956   4.236   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.956  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.955   1.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.289   2.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.290   0.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.624   6.546   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.625   5.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.291   2.696   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.957   1.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.957   6.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.050 -11.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.715  -1.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.381   2.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.048  -9.624   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.299  -1.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.047 -11.934   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.623   4.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.957   5.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.714   1.926   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.050  -9.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.382  -2.694   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.382  -8.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.622   0.386   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.956   2.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.955   0.386   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.713 -11.164   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.714   0.386   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.384  -8.854   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.715  -9.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.713  -9.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.384  -7.314   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.049  -8.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.048  -5.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.047  -8.854   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.050  -6.544   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.714  -4.234   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.620   1.926   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.954  -0.384   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.382  -4.234   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.620   0.386   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.954   2.696   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.381  -0.384   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.049  -7.314   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.954   4.236   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.381  -9.624   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.716  -7.314   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.714  -2.694   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.288   0.386   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.047   0.386   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.715  -6.544   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -15.291   7.316   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -15.291   4.236   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.622   1.926   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.289  -0.384   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.623   2.696   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -11.290   1.926   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.716 -11.934   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.049  -2.694   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -6.825  -3.011   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.048   2.696   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.620 -11.934   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.048  -0.384   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      16.717  -9.624   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.715 -11.164   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.620  -8.854   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.717  -6.544   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      11.383  -9.624   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.048  -6.544   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       2.047  -7.314   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.050  -5.004   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       3.381  -5.004   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       0.713   2.696   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -1.954  -1.924   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -3.288   5.006   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.620   5.006   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       2.047   1.926   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       4.714  -8.854   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       3.381 -11.164   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      12.716  -8.854   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       6.048  -1.924   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       7.382  -7.314   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -4.621  -0.384   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       8.715  -5.004   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       0.713  -0.384   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -3.288   1.926   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       3.381  -1.924   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      11.383  -6.544   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   60                                                            
CONECT    3   60                                                            
CONECT    4   61                                                            
CONECT    5   62                                                            
CONECT    6   63                                                            
CONECT    7   64                                                            
CONECT    8   65                                                            
CONECT    9   10   26                                                       
CONECT   10    9   33                                                       
CONECT   11   14   32                                                       
CONECT   12   13   34                                                       
CONECT   13   12   62                                                       
CONECT   14   11   65                                                       
CONECT   15   16   60                                                       
CONECT   16   15   61                                                       
CONECT   17   18   61                                                       
CONECT   18   17   64                                                       
CONECT   19   27   60                                                       
CONECT   20   29   66                                                       
CONECT   21   30   67                                                       
CONECT   22   28   85                                                       
CONECT   23   31   86                                                       
CONECT   24   63   68                                                       
CONECT   25    1   35   87                                                  
CONECT   26    9   27   64                                                  
CONECT   27   19   26   61                                                  
CONECT   28   22   36   69                                                  
CONECT   29   20   37   88                                                  
CONECT   30   21   48   89                                                  
CONECT   31   23   38   90                                                  
CONECT   32   11   62   63                                                  
CONECT   33   10   62   65                                                  
CONECT   34   12   63   91                                                  
CONECT   35   25   39   70                                                  
CONECT   36   28   51   71                                                  
CONECT   37   29   40   72                                                  
CONECT   38   31   41   73                                                  
CONECT   39   35   43   74                                                  
CONECT   40   37   44   75                                                  
CONECT   41   38   52   76                                                  
CONECT   42   45   48   77                                                  
CONECT   43   39   54   78                                                  
CONECT   44   40   55   79                                                  
CONECT   45   42   56   80                                                  
CONECT   46   49   50   81                                                  
CONECT   47   49   57   82                                                  
CONECT   48   30   42   92                                                  
CONECT   49   46   47   93                                                  
CONECT   50   46   53   94                                                  
CONECT   51   36   58   95                                                  
CONECT   52   41   59   96                                                  
CONECT   53   50   83   84                                                  
CONECT   54   43   86   87                                                  
CONECT   55   44   88   96                                                  
CONECT   56   45   89   95                                                  
CONECT   57   47   91   94                                                  
CONECT   58   51   85   93                                                  
CONECT   59   52   90   92                                                  
CONECT   60    2    3   15   19                                             
CONECT   61    4   16   17   27                                             
CONECT   62    5   13   32   33                                             
CONECT   63    6   24   32   34                                             
CONECT   64    7   18   26   65                                             
CONECT   65    8   14   33   64                                             
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   24                                                            
CONECT   69   28                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   53                                                            
CONECT   84   53                                                            
CONECT   85   22   58                                                       
CONECT   86   23   54                                                       
CONECT   87   25   54                                                       
CONECT   88   29   55                                                       
CONECT   89   30   56                                                       
CONECT   90   31   59                                                       
CONECT   91   34   57                                                       
CONECT   92   48   59                                                       
CONECT   93   49   58                                                       
CONECT   94   50   57                                                       
CONECT   95   51   56                                                       
CONECT   96   52   55                                                       
MASTER        0    0    0    0    0    0    0    0   96    0  212    0
END

View in JSmol

Synonyms

Value	Source
4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-carboxylate	Generator

Chemical Formula

C₆₅H₁₀₄O₃₁

Average Mass

1381.5027 Da

Monoisotopic Mass

1380.65616 Da

IUPAC Name

4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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

30937-16-7

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(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84)

InChI Key

ZMDKFHXZYJWUIE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phaseolus spp.	Plant	KNApSAcK
Phaseolus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.08	ALOGPS
logP	-2.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	491.97 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	321.91 m³·mol⁻¹	ChemAxon
Polarizability	142.85 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

HMDB0039410

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018987

KNApSAcK ID

C00003541

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

131752637

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phaseoloside D (NP0049399)

MOL for NP0049399 (Phaseoloside D)

3D MOL for NP0049399 (Phaseoloside D)

3D SDF for NP0049399 (Phaseoloside D)

3D-SDF for NP0049399 (Phaseoloside D)

PDB for NP0049399 (Phaseoloside D)

3D PDB for NP0049399 (Phaseoloside D)

SMILES for NP0049399 (Phaseoloside D)

INCHI for NP0049399 (Phaseoloside D)

Structure for NP0049399 (Phaseoloside D)

3D Structure for NP0049399 (Phaseoloside D)