NP-MRD: Showing NP-Card for chloromaloside d (NP0214842)

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Record Information

Version

1.0

Created at

2022-09-05 14:15:32 UTC

Updated at

2022-09-05 14:15:33 UTC

NP-MRD ID

NP0214842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chloromaloside d

Description

Chloromaloside B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Chloromaloside B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515182D          

 86 95  0  0  0  0            999 V2000
    3.1293   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -4.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

180189  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004231515182D          

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   15.8067   -8.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3661   -7.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5599   -2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 45 85  1  0  0  0  0
 85 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O29/c1-21(19-76-50-44(72)40(68)37(65)30(15-58)79-50)8-11-57(75-5)22(2)35-29(86-57)13-27-25-7-6-23-12-24(9-10-55(23,3)26(25)14-34(63)56(27,35)4)78-52-46(74)42(70)47(33(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)31(16-59)80-53)48(39(67)32(17-60)81-54)84-51-43(71)36(64)28(62)20-77-51/h21-33,35-54,58-62,64-74H,6-20H2,1-5H3

> <INCHI_KEY>
UEVGVDDRWSGCOD-UHFFFAOYSA-N

> <FORMULA>
C57H94O29

> <MOLECULAR_WEIGHT>
1243.35

> <EXACT_MASS>
1242.588077007

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
129.88545505837874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-4.076818781

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096424579591519

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67723562771837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492

> <JCHEM_POLAR_SURFACE_AREA>
451.5100000000001

> <JCHEM_REFRACTIVITY>
284.47439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloromaloside D

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.841  -2.452   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.850  -3.992   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.290  -6.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.757  -5.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.859  -7.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.494  -8.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.327  -6.952   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.429  -8.203   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.104  -8.050   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.738  -6.647   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.271  -6.495   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.905  -5.091   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.437  -4.939   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.169  -7.746   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.701  -7.593   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.534  -9.149   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.433 -10.400   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.002  -9.301   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.368 -10.705   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.494  -7.805   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.296  -5.377   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.678  -6.787   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.590  -8.028   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.971  -9.438   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.884 -10.679   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      23.120  -7.858   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.033  -9.099   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      25.563  -8.929   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      26.182  -7.519   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      27.712  -7.349   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.331  -5.939   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      29.861  -5.769   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      28.624  -8.590   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      30.155  -8.420   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      28.006 -10.000   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      28.918 -11.241   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      30.449 -11.072   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      31.067  -9.661   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      32.598  -9.492   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.510 -10.732   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      35.041 -10.563   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      32.892 -12.143   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      33.804 -13.383   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      31.361 -12.312   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      30.743 -13.723   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      26.475 -10.170   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      25.857 -11.580   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      26.769 -12.821   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      26.151 -14.231   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      27.063 -15.472   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      26.445 -16.883   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      24.914 -17.052   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      28.594 -15.303   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      29.506 -16.543   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      29.212 -13.892   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      30.550 -14.655   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      28.300 -12.652   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      29.629 -11.874   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      23.739  -6.448   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      25.269  -6.278   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      22.827  -5.207   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      23.445  -3.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21   42                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   25   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   24   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   22   42                                                  
CONECT   42   41    3   43                                                  
CONECT   43   42                                                            
CONECT   44   30   45                                                       
CONECT   45   44   46   85                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   83                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   70                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   70                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   61   69                                                  
CONECT   69   68                                                            
CONECT   70   59   52   71                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   81                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   74   76                                                       
CONECT   76   75                                                            
CONECT   77   74   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   72   82                                                  
CONECT   82   81                                                            
CONECT   83   50   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   45   86                                                  
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₄O₂₉

Average Mass

1243.3500 Da

Monoisotopic Mass

1242.58808 Da

IUPAC Name

16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one

Traditional Name

chloromaloside D

CAS Registry Number

Not Available

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C57H94O29/c1-21(19-76-50-44(72)40(68)37(65)30(15-58)79-50)8-11-57(75-5)22(2)35-29(86-57)13-27-25-7-6-23-12-24(9-10-55(23,3)26(25)14-34(63)56(27,35)4)78-52-46(74)42(70)47(33(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)31(16-59)80-53)48(39(67)32(17-60)81-54)84-51-43(71)36(64)28(62)20-77-51/h21-33,35-54,58-62,64-74H,6-20H2,1-5H3

InChI Key

UEVGVDDRWSGCOD-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Furostane-skeleton
Oligosaccharide
Diterpenoid
12-oxosteroid
Oxosteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
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	-0.95	ALOGPS
logP	-4.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	451.51 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	284.47 m³·mol⁻¹	ChemAxon
Polarizability	129.89 Å³	ChemAxon
Number of Rings	10	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

151155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for chloromaloside d (NP0214842)

MOL for NP0214842 (chloromaloside d)

3D MOL for NP0214842 (chloromaloside d)

3D SDF for NP0214842 (chloromaloside d)

3D-SDF for NP0214842 (chloromaloside d)

PDB for NP0214842 (chloromaloside d)

3D PDB for NP0214842 (chloromaloside d)

SMILES for NP0214842 (chloromaloside d)

INCHI for NP0214842 (chloromaloside d)

Structure for NP0214842 (chloromaloside d)

3D Structure for NP0214842 (chloromaloside d)