NP-MRD: Showing NP-Card for (+)-Sinomarinoside C (NP0082753)

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Record Information

Version

2.0

Created at

2022-04-29 03:50:33 UTC

Updated at

2022-04-29 03:50:34 UTC

NP-MRD ID

NP0082753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Sinomarinoside C

Description

(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl 3-methylbutanoate 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. (+)-Sinomarinoside C is found in Sinomarsdenia incisa. Based on a literature review very few articles have been published on (1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205502D          

 64 70  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2787   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4850    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6643   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2886   -3.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -5.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3326   -5.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1814    1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  6  0  0  0
  8 20  1  6  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  6  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  1  0  0  0
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 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
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 53 56  1  6  0  0  0
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 52 58  1  1  0  0  0
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 43 60  1  6  0  0  0
 60 61  1  0  0  0  0
 34 62  1  6  0  0  0
 26 63  1  6  0  0  0
  3 64  1  6  0  0  0
M  END

     RDKit          3D

142148  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292205502D          

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M  END
> <DATABASE_ID>
NP0082753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)[C@H](C)OC(=O)CC(C)C)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O17/c1-23(2)18-34(49)61-27(6)45(52)16-17-47(54)44(45,8)33(48)22-32-43(7)14-13-29(19-28(43)12-15-46(32,47)53)62-35-20-30(55-9)39(25(4)58-35)63-36-21-31(56-10)40(26(5)59-36)64-42-38(51)41(57-11)37(50)24(3)60-42/h12,23-27,29-33,35-42,48,50-54H,13-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31+,32-,33-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47-/m1/s1

> <INCHI_KEY>
CCEXCWPGFOCGSY-RLIPVWBXSA-N

> <FORMULA>
C47H78O17

> <MOLECULAR_WEIGHT>
915.124

> <EXACT_MASS>
914.523901052

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
101.00060940864591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl 3-methylbutanoate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.5649972876666673

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770243433809998

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.174883410152548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0126039206040653

> <JCHEM_POLAR_SURFACE_AREA>
230.74999999999994

> <JCHEM_REFRACTIVITY>
227.1916

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.357  -0.859   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.552  -2.387   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.972  -2.982   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.198  -2.050   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.167  -4.510   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.587  -5.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.782  -6.633   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.813  -4.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.583   0.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.163  -1.787   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.505   2.629   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.239   0.948   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.146  -4.846   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.630  -5.117   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.107  -6.565   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.099  -7.742   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.615  -7.471   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.139  -6.023   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.608  -8.649   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.576  -9.191   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.060  -9.462   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.068  -8.284   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.448  -8.556   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.972 -10.004   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.021 -11.181   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.537 -10.910   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.530 -12.087   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.502 -12.630   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.018 -12.901   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.488 -10.275   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.441  -7.378   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.591  -6.836   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.598  -5.659   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.939   2.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4   23   64                                             
CONECT    4    3    5   10   22                                             
CONECT    5    4    6    8   21                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   11   20                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11                                                            
CONECT   20    8                                                            
CONECT   21    5                                                            
CONECT   22    4                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25    2   27   63                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   62                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53   58                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   49   55                                                  
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56                                                            
CONECT   58   52                                                            
CONECT   59   51                                                            
CONECT   60   43   61                                                       
CONECT   61   60                                                            
CONECT   62   34                                                            
CONECT   63   26                                                            
CONECT   64    3                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Value	Source
(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]ethyl 3-methylbutanoic acid	Generator

Chemical Formula

C₄₇H₇₈O₁₇

Average Mass

915.1240 Da

Monoisotopic Mass

914.52390 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)[C@H](C)OC(=O)CC(C)C)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2O)[C@@H](C)O1

InChI Identifier

InChI=1S/C47H78O17/c1-23(2)18-34(49)61-27(6)45(52)16-17-47(54)44(45,8)33(48)22-32-43(7)14-13-29(19-28(43)12-15-46(32,47)53)62-35-20-30(55-9)39(25(4)58-35)63-36-21-31(56-10)40(26(5)59-36)64-42-38(51)41(57-11)37(50)24(3)60-42/h12,23-27,29-33,35-42,48,50-54H,13-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31+,32-,33-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47-/m1/s1

InChI Key

CCEXCWPGFOCGSY-RLIPVWBXSA-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
Sinomarsdenia incisa	-	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

Steroidal glycoside
Oligosaccharide
Steroid ester
Pregnane-skeleton
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Acetal
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.08	ALOGPS
logP	2.56	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	230.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	227.19 m³·mol⁻¹	ChemAxon
Polarizability	101 Å³	ChemAxon
Number of Rings	7	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

10194049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21581053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Sinomarinoside C (NP0082753)

MOL for NP0082753 ((+)-Sinomarinoside C)

3D MOL for NP0082753 ((+)-Sinomarinoside C)

3D SDF for NP0082753 ((+)-Sinomarinoside C)

3D-SDF for NP0082753 ((+)-Sinomarinoside C)

PDB for NP0082753 ((+)-Sinomarinoside C)

3D PDB for NP0082753 ((+)-Sinomarinoside C)

SMILES for NP0082753 ((+)-Sinomarinoside C)

INCHI for NP0082753 ((+)-Sinomarinoside C)

Structure for NP0082753 ((+)-Sinomarinoside C)

3D Structure for NP0082753 ((+)-Sinomarinoside C)