NP-MRD: Showing NP-Card for (-)-Spongioside A (NP0072348)

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Record Information

Version

2.0

Created at

2022-04-28 17:42:16 UTC

Updated at

2022-04-28 17:42:16 UTC

NP-MRD ID

NP0072348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Spongioside A

Description

SPONGIOSIDES A belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Spongioside A is found in Dioscorea spongiosa. Based on a literature review very few articles have been published on SPONGIOSIDES A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219422D          

 72 79  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 44 71  1  6  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

158165  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282219422D          

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  2 41  1  1  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  6  0  0  0
 52 56  1  1  0  0  0
 51 57  1  6  0  0  0
 50 58  1  6  0  0  0
 46 59  1  6  0  0  0
 45 60  1  1  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  1  0  0  0
 64 68  1  6  0  0  0
 63 69  1  1  0  0  0
 62 70  1  1  0  0  0
 44 71  1  6  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O21/c1-20(2)8-11-29(54)21(3)33-30(68-48-42(63)39(60)36(57)31(18-52)69-48)17-28-26-10-9-24-16-25(12-14-50(24,6)27(26)13-15-51(28,33)7)67-49-45(72-47-41(62)38(59)35(56)23(5)66-47)43(64)44(32(19-53)70-49)71-46-40(61)37(58)34(55)22(4)65-46/h9,20-23,25-49,52-64H,8,10-19H2,1-7H3/t21-,22+,23+,25+,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+/m1/s1

> <INCHI_KEY>
CMVKGKGHOKTWFO-JIOSVILMSA-N

> <FORMULA>
C51H86O21

> <MOLECULAR_WEIGHT>
1035.228

> <EXACT_MASS>
1034.566159789

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.46467086599412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.4941632126666679

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187124266650736

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75134663697091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377534589107

> <JCHEM_POLAR_SURFACE_AREA>
336.83

> <JCHEM_REFRACTIVITY>
250.36730000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.489  -3.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.383  -4.917   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.776   3.254   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.673   3.777   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.944   5.293   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.234   6.286   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.682   5.763   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.953   4.247   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.401   3.724   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.859   6.756   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.038   7.802   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.392   5.817   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.570   4.824   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.551   0.135   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.512  -1.585   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.634   8.918   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      11.103   6.292   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   40                                             
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20                                                            
CONECT   27   19                                                            
CONECT   28   17   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31   39                                                       
CONECT   39   38                                                            
CONECT   40   14                                                            
CONECT   41    2   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   71                                                  
CONECT   45   44   46   60                                                  
CONECT   46   45   47   59                                                  
CONECT   47   46   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   58                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53                                                            
CONECT   56   52                                                            
CONECT   57   51                                                            
CONECT   58   50                                                            
CONECT   59   46                                                            
CONECT   60   45   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   70                                                  
CONECT   63   62   64   69                                                  
CONECT   64   63   65   68                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65                                                            
CONECT   68   64                                                            
CONECT   69   63                                                            
CONECT   70   62                                                            
CONECT   71   44   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₆O₂₁

Average Mass

1035.2280 Da

Monoisotopic Mass

1034.56616 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C51H86O21/c1-20(2)8-11-29(54)21(3)33-30(68-48-42(63)39(60)36(57)31(18-52)69-48)17-28-26-10-9-24-16-25(12-14-50(24,6)27(26)13-15-51(28,33)7)67-49-45(72-47-41(62)38(59)35(56)23(5)66-47)43(64)44(32(19-53)70-49)71-46-40(61)37(58)34(55)22(4)65-46/h9,20-23,25-49,52-64H,8,10-19H2,1-7H3/t21-,22+,23+,25+,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+/m1/s1

InChI Key

CMVKGKGHOKTWFO-JIOSVILMSA-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
Dioscorea spongiosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
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	-0.01	ALOGPS
logP	-0.49	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	336.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	250.37 m³·mol⁻¹	ChemAxon
Polarizability	111.46 Å³	ChemAxon
Number of Rings	8	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

9215579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11040408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Spongioside A (NP0072348)

MOL for NP0072348 ((-)-Spongioside A)

3D MOL for NP0072348 ((-)-Spongioside A)

3D SDF for NP0072348 ((-)-Spongioside A)

3D-SDF for NP0072348 ((-)-Spongioside A)

PDB for NP0072348 ((-)-Spongioside A)

3D PDB for NP0072348 ((-)-Spongioside A)

SMILES for NP0072348 ((-)-Spongioside A)

INCHI for NP0072348 ((-)-Spongioside A)

Structure for NP0072348 ((-)-Spongioside A)

3D Structure for NP0072348 ((-)-Spongioside A)