NP-MRD: Showing NP-Card for Sarasinoside C1 (NP0331837)

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Record Information

Version

2.0

Created at

2023-09-25 11:24:05 UTC

Updated at

2026-02-26 17:58:38 UTC

NP-MRD ID

NP0331837

Natural Product DOI

https://doi.org/10.57994/1361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarasinoside C1

Description

Sarasinoside C1 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. Sarasinoside C1 was first documented in 2023 (PMID: 38032127). Based on a literature review very few articles have been published on Sarasinoside C1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09252311242D          

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M  END


  Mrv2104 09252311242D          

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    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  6  0  0  0
 13  8  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 26  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 24  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 22  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 19  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  0  0  0  0
 50 51  1  1  0  0  0
 52 50  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 47  1  0  0  0  0
 54 55  1  1  0  0  0
 56 44  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 60 42  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 17 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 13 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
  7 70  1  0  0  0  0
  2 71  1  6  0  0  0
 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)C1CC3)[C@H](C)CC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H88N2O20/c1-24(2)18-28(61)19-25(3)30-11-12-31-29-10-13-37-53(6,7)38(15-17-55(37,9)32(29)14-16-54(30,31)8)76-52-48(44(66)36(23-72-52)75-49-39(56-26(4)59)45(67)42(64)34(20-58)73-49)77-50-40(57-27(5)60)46(68)43(65)35(74-50)22-71-51-47(69)41(63)33(62)21-70-51/h18,25,30-31,33-52,58,62-69H,10-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,30-,31+,33-,34-,35-,36-,37?,38+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55-/m1/s1

> <INCHI_KEY>
WQPAMXVSIZMQQI-VRDXSKHLSA-N

> <FORMULA>
C55H88N2O20

> <MOLECULAR_WEIGHT>
1097.303

> <EXACT_MASS>
1096.593043242

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
119.8992502592636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(1R,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_LOGP>
0.18840973599999467

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.053404829002051

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618893881493229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265804040847564

> <JCHEM_POLAR_SURFACE_AREA>
331.1799999999999

> <JCHEM_REFRACTIVITY>
270.6185000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(1R,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-23         0                                  
HETATM    1  H   UNK     0      10.449   0.026   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       5.882  -0.043   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.146  -4.846   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.107  -6.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.591  -6.836   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.068  -8.284   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.099  -7.742   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.576  -9.191   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.615  -7.471   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.608  -8.649   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.139  -6.023   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.655  -5.752   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -8.647  -6.929   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.124  -8.378   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.163  -6.658   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.585  -1.443   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.246   2.125   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.769   3.574   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.285   3.845   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.809   5.293   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.816   6.471   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.339   7.919   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.855   8.190   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -10.378   9.638   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.385  10.816   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.909  12.264   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.869  10.545   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.877  11.722   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.346   9.096   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.830   8.825   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.278   2.667   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.794   2.939   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -9.748   0.042   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.239   0.948   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -6.716  -0.500   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      -7.708  -1.678   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.185  -3.126   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -9.224  -1.407   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      11.772  -3.912   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   71                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8   70                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2    5   12                                             
CONECT   12   11                                                            
CONECT   13    8   14   15   68                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   65                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   22   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   19   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   60                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   56                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47   55                                                  
CONECT   55   54                                                            
CONECT   56   44   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   42   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   17   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   13   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69    7                                                       
CONECT   71    2   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₈₈N₂O₂₀

Average Mass

1097.3030 Da

Monoisotopic Mass

1096.59304 Da

IUPAC Name

N-[(2S,3R,4R,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(1R,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

N-[(2S,3R,4R,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(1R,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)C1CC3)[C@H](C)CC(=O)C=C(C)C

InChI Identifier

InChI=1S/C55H88N2O20/c1-24(2)18-28(61)19-25(3)30-11-12-31-29-10-13-37-53(6,7)38(15-17-55(37,9)32(29)14-16-54(30,31)8)76-52-48(44(66)36(23-72-52)75-49-39(56-26(4)59)45(67)42(64)34(20-58)73-49)77-50-40(57-27(5)60)46(68)43(65)35(74-50)22-71-51-47(69)41(63)33(62)21-70-51/h18,25,30-31,33-52,58,62-69H,10-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,30-,31+,33-,34-,35-,36-,37?,38+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55-/m1/s1

InChI Key

WQPAMXVSIZMQQI-VRDXSKHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melophlus sarasinorum		Not Available

Chemical Taxonomy

Description

This compound 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

Triterpenoid
Cholestane-skeleton
Steroidal glycoside
23-oxosteroid
Bile acid, alcohol, or derivatives
Oxosteroid
N-acyl-alpha-hexosamine
Oxane
Monosaccharide
Acetamide
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	0.19	ChemAxon
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	331.18 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	270.62 m³·mol⁻¹	ChemAxon
Polarizability	119.9 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

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

O'Brien S, Lacret R, Reddy MM, Jennings LK, Sanchez P, Reyes F, Mungkaje A, Calabro K, Thomas OP: Additional Sarasinosides from the Marine Sponge Melophlus sarasinorum Collected from the Bismarck Sea. J Nat Prod. 2023 Dec 22;86(12):2730-2738. doi: 10.1021/acs.jnatprod.3c01045. Epub 2023 Nov 30. [PubMed:38032127 ]
DOI: 10.1021/acs.jnatprod.3c01045

Showing NP-Card for Sarasinoside C1 (NP0331837)

MOL for NP0331837 (Sarasinoside C1)

3D MOL for NP0331837 (Sarasinoside C1)

3D SDF for NP0331837 (Sarasinoside C1)

3D-SDF for NP0331837 (Sarasinoside C1)

PDB for NP0331837 (Sarasinoside C1)

3D PDB for NP0331837 (Sarasinoside C1)

SMILES for NP0331837 (Sarasinoside C1)

INCHI for NP0331837 (Sarasinoside C1)

Structure for NP0331837 (Sarasinoside C1)

3D Structure for NP0331837 (Sarasinoside C1)